CataAI/PoseX · Datasets at AI快站

7S85_80E

COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1

MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

posex_set/posex_cross_docking_set/7S85_80E/7S85_80E_protein.pdb

posex_set/posex_cross_docking_set/7S85_80E/7S85_80E_ligand_start_conf.sdf

7FDU_4I1

CCCCCCCCCCC/C=C\CCCCC(=O)O

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FDU_4I1/7FDU_4I1_protein.pdb

posex_set/posex_cross_docking_set/7FDU_4I1/7FDU_4I1_ligand_start_conf.sdf

8E81_ZXP

C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl)CC2)COC[C@@H]1O

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH

posex_set/posex_cross_docking_set/8E81_ZXP/8E81_ZXP_protein.pdb

posex_set/posex_cross_docking_set/8E81_ZXP/8E81_ZXP_ligand_start_conf.sdf

8SBT_ADE

Nc1ncnc2[nH]cnc12

MGSSHHHHHHSSGLVPRGSHMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE

posex_set/posex_cross_docking_set/8SBT_ADE/8SBT_ADE_protein.pdb

posex_set/posex_cross_docking_set/8SBT_ADE/8SBT_ADE_ligand_start_conf.sdf

8WTR_KUO

COc1ccccc1[C@H]1OCCCN(C(=O)N2CCC(CC(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21

MDQDSLSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVKAIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQN

posex_set/posex_cross_docking_set/8WTR_KUO/8WTR_KUO_protein.pdb

posex_set/posex_cross_docking_set/8WTR_KUO/8WTR_KUO_ligand_start_conf.sdf

7LE6_K2D

CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE6_K2D/7LE6_K2D_protein.pdb

posex_set/posex_cross_docking_set/7LE6_K2D/7LE6_K2D_ligand_start_conf.sdf

7HGA_A1A3P

CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HGA_A1A3P/7HGA_A1A3P_protein.pdb

posex_set/posex_cross_docking_set/7HGA_A1A3P/7HGA_A1A3P_ligand_start_conf.sdf

7FTI_YQ3

Cc1ccc(-c2cc(C(=O)O)c3c(c2)ncn3Cc2ccncc2)c(Cl)c1

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF

posex_set/posex_cross_docking_set/7FTI_YQ3/7FTI_YQ3_protein.pdb

posex_set/posex_cross_docking_set/7FTI_YQ3/7FTI_YQ3_ligand_start_conf.sdf

7FW1_IZ7

COc1c(C)c(C)c2onc(C)c2c1C/C=C(\C)CCC(=O)O

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FW1_IZ7/7FW1_IZ7_protein.pdb

posex_set/posex_cross_docking_set/7FW1_IZ7/7FW1_IZ7_ligand_start_conf.sdf

7HG1_ZQD

Cc1cc([C@@H]2CCCN2S(C)(=O)=O)no1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG1_ZQD/7HG1_ZQD_protein.pdb

posex_set/posex_cross_docking_set/7HG1_ZQD/7HG1_ZQD_ligand_start_conf.sdf

7FCX_J3R

CN(CCC(=O)O)c1ccc([N+](=O)[O-])c2nonc12

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FCX_J3R/7FCX_J3R_protein.pdb

posex_set/posex_cross_docking_set/7FCX_J3R/7FCX_J3R_ligand_start_conf.sdf

7B2U_KG9

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7B2U_KG9/7B2U_KG9_protein.pdb

posex_set/posex_cross_docking_set/7B2U_KG9/7B2U_KG9_ligand_start_conf.sdf

8V6Y_YIB

FC(F)(F)Oc1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V6Y_YIB/8V6Y_YIB_protein.pdb

posex_set/posex_cross_docking_set/8V6Y_YIB/8V6Y_YIB_ligand_start_conf.sdf

7V3S_5IE

O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1

MGSSHHHHHHGDSDISSPLLQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARDMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIG

posex_set/posex_cross_docking_set/7V3S_5IE/7V3S_5IE_protein.pdb

posex_set/posex_cross_docking_set/7V3S_5IE/7V3S_5IE_ligand_start_conf.sdf

5SGV_KHU

CC(=O)Nc1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccccc3F)n2)c1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SGV_KHU/5SGV_KHU_protein.pdb

posex_set/posex_cross_docking_set/5SGV_KHU/5SGV_KHU_ligand_start_conf.sdf

7HG7_A1A3P

CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG7_A1A3P/7HG7_A1A3P_protein.pdb

posex_set/posex_cross_docking_set/7HG7_A1A3P/7HG7_A1A3P_ligand_start_conf.sdf

7S98_OJ3

C[C@](O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O

HMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE

posex_set/posex_cross_docking_set/7S98_OJ3/7S98_OJ3_protein.pdb

posex_set/posex_cross_docking_set/7S98_OJ3/7S98_OJ3_ligand_start_conf.sdf

7N4Q_UQX

CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1cccc(C)c1)NC(=O)c1ccc2[nH]ncc2c1

GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES

posex_set/posex_cross_docking_set/7N4Q_UQX/7N4Q_UQX_protein.pdb

posex_set/posex_cross_docking_set/7N4Q_UQX/7N4Q_UQX_ligand_start_conf.sdf

7V17_OR0

Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)c(F)n1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V17_OR0/7V17_OR0_protein.pdb

posex_set/posex_cross_docking_set/7V17_OR0/7V17_OR0_ligand_start_conf.sdf

8V72_YIG

c1ccc(Oc2ccc(-c3onc4ccc(-c5nnn[nH]5)cc34)cc2)cc1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V72_YIG/8V72_YIG_protein.pdb

posex_set/posex_cross_docking_set/8V72_YIG/8V72_YIG_ligand_start_conf.sdf

8BOM_R0O

Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C

GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG

posex_set/posex_cross_docking_set/8BOM_R0O/8BOM_R0O_protein.pdb

posex_set/posex_cross_docking_set/8BOM_R0O/8BOM_R0O_ligand_start_conf.sdf

7H02_A1AK5

CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H02_A1AK5/7H02_A1AK5_protein.pdb

posex_set/posex_cross_docking_set/7H02_A1AK5/7H02_A1AK5_ligand_start_conf.sdf

7FW1_IQH

O=C(O)c1csc(CCc2cccc(Cl)c2)n1

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FW1_IQH/7FW1_IQH_protein.pdb

posex_set/posex_cross_docking_set/7FW1_IQH/7FW1_IQH_ligand_start_conf.sdf

8GF0_ZHE

CC(=O)N[C@H]1[C@H](OCC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O

MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS

posex_set/posex_cross_docking_set/8GF0_ZHE/8GF0_ZHE_protein.pdb

posex_set/posex_cross_docking_set/8GF0_ZHE/8GF0_ZHE_ligand_start_conf.sdf

7GC0_LJ0

Cc1ccncc1NC(=O)[C@H]1[C@@H]2CCCC[C@@H]21

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GC0_LJ0/7GC0_LJ0_protein.pdb

posex_set/posex_cross_docking_set/7GC0_LJ0/7GC0_LJ0_ligand_start_conf.sdf

8V72_YHE

Cc1cc(C)cc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V72_YHE/8V72_YHE_protein.pdb

posex_set/posex_cross_docking_set/8V72_YHE/8V72_YHE_ligand_start_conf.sdf

5SAU_1JI

O=C(N[C@@H]1CNC[C@H]1c1ccccc1)c1ccc(Cl)c(COc2cnc3[nH]ccc3c2)c1

PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH

posex_set/posex_cross_docking_set/5SAU_1JI/5SAU_1JI_protein.pdb

posex_set/posex_cross_docking_set/5SAU_1JI/5SAU_1JI_ligand_start_conf.sdf

7GBY_LJ0

Cc1ccncc1NC(=O)[C@H]1[C@@H]2CCCC[C@@H]21

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GBY_LJ0/7GBY_LJ0_protein.pdb

posex_set/posex_cross_docking_set/7GBY_LJ0/7GBY_LJ0_ligand_start_conf.sdf

9EY3_9QN

O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

posex_set/posex_cross_docking_set/9EY3_9QN/9EY3_9QN_protein.pdb

posex_set/posex_cross_docking_set/9EY3_9QN/9EY3_9QN_ligand_start_conf.sdf

7S9G_N6M

CNc1ncnc2[nH]cnc12

HMPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAE

posex_set/posex_cross_docking_set/7S9G_N6M/7S9G_N6M_protein.pdb

posex_set/posex_cross_docking_set/7S9G_N6M/7S9G_N6M_ligand_start_conf.sdf

7FVY_IQH

O=C(O)c1csc(CCc2cccc(Cl)c2)n1

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FVY_IQH/7FVY_IQH_protein.pdb

posex_set/posex_cross_docking_set/7FVY_IQH/7FVY_IQH_ligand_start_conf.sdf

8IVR_T6I

Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1

LHKPTQVMPCRAPKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

posex_set/posex_cross_docking_set/8IVR_T6I/8IVR_T6I_protein.pdb

posex_set/posex_cross_docking_set/8IVR_T6I/8IVR_T6I_ligand_start_conf.sdf

5SJV_IYW

O=c1ccn(Cc2ccccc2)nc1-c1ccnn1-c1ccccc1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SJV_IYW/5SJV_IYW_protein.pdb

posex_set/posex_cross_docking_set/5SJV_IYW/5SJV_IYW_ligand_start_conf.sdf

7H00_A1AK5

CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H00_A1AK5/7H00_A1AK5_protein.pdb

posex_set/posex_cross_docking_set/7H00_A1AK5/7H00_A1AK5_ligand_start_conf.sdf

7PJK_A1HZ2

COc1ccc(C2=NO[C@@]3(CCC(=O)NC3=O)C2)c(OC)c1OC

AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD

posex_set/posex_cross_docking_set/7PJK_A1HZ2/7PJK_A1HZ2_protein.pdb

posex_set/posex_cross_docking_set/7PJK_A1HZ2/7PJK_A1HZ2_ligand_start_conf.sdf

7HG7_A1A34

COCC(=O)NCc1ccc(C)cc1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG7_A1A34/7HG7_A1A34_protein.pdb

posex_set/posex_cross_docking_set/7HG7_A1A34/7HG7_A1A34_ligand_start_conf.sdf

9CE4_UUF

CC(C)(O)[C@]12CN(c3cc(-n4ncc5ccc(-c6ccn[nH]6)cc54)ncn3)[C@H](C1)C2

PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK

posex_set/posex_cross_docking_set/9CE4_UUF/9CE4_UUF_protein.pdb

posex_set/posex_cross_docking_set/9CE4_UUF/9CE4_UUF_ligand_start_conf.sdf

7VS1_82V

O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12

GSHMQDPEQLKHCNGILKELLSSKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7VS1_82V/7VS1_82V_protein.pdb

posex_set/posex_cross_docking_set/7VS1_82V/7VS1_82V_ligand_start_conf.sdf

7UU0_O6O

O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12

MHHHHHHSSGVDLGTENLYFQSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7UU0_O6O/7UU0_O6O_protein.pdb

posex_set/posex_cross_docking_set/7UU0_O6O/7UU0_O6O_ligand_start_conf.sdf

7R7R_A1IJ8

CCn1nc(Cl)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2

MAHHHHHHNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV

posex_set/posex_cross_docking_set/7R7R_A1IJ8/7R7R_A1IJ8_protein.pdb

posex_set/posex_cross_docking_set/7R7R_A1IJ8/7R7R_A1IJ8_ligand_start_conf.sdf

7GNL_R4X

O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GNL_R4X/7GNL_R4X_protein.pdb

posex_set/posex_cross_docking_set/7GNL_R4X/7GNL_R4X_ligand_start_conf.sdf

7FDU_4I6

O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FDU_4I6/7FDU_4I6_protein.pdb

posex_set/posex_cross_docking_set/7FDU_4I6/7FDU_4I6_ligand_start_conf.sdf

8OGX_VP5

O=C(O)[C@H]1CNCC(O)(O)[C@@H]1O

MAFARGGLAQTASQTTSSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLLGAKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSGTVLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRKASGALLEFA

posex_set/posex_cross_docking_set/8OGX_VP5/8OGX_VP5_protein.pdb

posex_set/posex_cross_docking_set/8OGX_VP5/8OGX_VP5_ligand_start_conf.sdf

7YY0_I7L

O=C(O)Cc1ccc2ccccc2c1

SMTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDERIEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRLLGKLRGQAQ

posex_set/posex_cross_docking_set/7YY0_I7L/7YY0_I7L_protein.pdb

posex_set/posex_cross_docking_set/7YY0_I7L/7YY0_I7L_ligand_start_conf.sdf

8QK2_VN6

Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CN5CC(CN)C5)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1

MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH

posex_set/posex_cross_docking_set/8QK2_VN6/8QK2_VN6_protein.pdb

posex_set/posex_cross_docking_set/8QK2_VN6/8QK2_VN6_ligand_start_conf.sdf

8BOD_QRR

CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1

GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG

posex_set/posex_cross_docking_set/8BOD_QRR/8BOD_QRR_protein.pdb

posex_set/posex_cross_docking_set/8BOD_QRR/8BOD_QRR_ligand_start_conf.sdf

7B8M_T3N

CC(=O)Nc1ccc(OCC(=O)O)cc1

ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH

posex_set/posex_cross_docking_set/7B8M_T3N/7B8M_T3N_protein.pdb

posex_set/posex_cross_docking_set/7B8M_T3N/7B8M_T3N_ligand_start_conf.sdf

9INW_A1BLJ

CN(C)c1cc(-c2ccncc2)c(Cl)nn1

MTVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKSSRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGELFDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVKDPKKRMTIQDSLQHPWIKPKDTQQALSLEHHHHHH

posex_set/posex_cross_docking_set/9INW_A1BLJ/9INW_A1BLJ_protein.pdb

posex_set/posex_cross_docking_set/9INW_A1BLJ/9INW_A1BLJ_ligand_start_conf.sdf

9F93_A1IAU

Nc1c(O)cc(-c2cccc(O)c2)cc1C(=O)O

MGSSHHHHHHSSGLVPRGSHMHNYVIIDAFASVPLEGNPVAVFFDADDLPPAQMQRIAREMNLSESTFVLKPRNGGDALIRIFTPVNELPFAGHPLLGTAIALGAHTDNHRLYLETQMGTIAFELERQNGSVIAASMDQPIPTWTALGRDAELLKALGISDSTFPIEIYHNGPRHVFVGLPSIDALSALHPDHRALSNFHDMAINCFAGAGRRWRSRMFSPAYGVVEDAATGSAAGPLAIHLARHGQIEFGQPVEILQGVEIGRPSLMFAKAEGRAEQLTRVEVSGNGVTFGRGTIVL

posex_set/posex_cross_docking_set/9F93_A1IAU/9F93_A1IAU_protein.pdb

posex_set/posex_cross_docking_set/9F93_A1IAU/9F93_A1IAU_ligand_start_conf.sdf

7VL7_NOJ

OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O

SEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAEFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENK

posex_set/posex_cross_docking_set/7VL7_NOJ/7VL7_NOJ_protein.pdb

posex_set/posex_cross_docking_set/7VL7_NOJ/7VL7_NOJ_ligand_start_conf.sdf

8GFD_ZMB

COC(=O)[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O

MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS

posex_set/posex_cross_docking_set/8GFD_ZMB/8GFD_ZMB_protein.pdb

posex_set/posex_cross_docking_set/8GFD_ZMB/8GFD_ZMB_ligand_start_conf.sdf

8A46_A1LVC

CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1

GSHMGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

posex_set/posex_cross_docking_set/8A46_A1LVC/8A46_A1LVC_protein.pdb

posex_set/posex_cross_docking_set/8A46_A1LVC/8A46_A1LVC_ligand_start_conf.sdf

7V12_ORF

[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2c(F)cncc2Cl)cn1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V12_ORF/7V12_ORF_protein.pdb

posex_set/posex_cross_docking_set/7V12_ORF/7V12_ORF_ligand_start_conf.sdf

8I6B_5CU

O=C(O)c1c[nH]c(=O)[nH]c1=O

MHHHHHHGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP

posex_set/posex_cross_docking_set/8I6B_5CU/8I6B_5CU_protein.pdb

posex_set/posex_cross_docking_set/8I6B_5CU/8I6B_5CU_ligand_start_conf.sdf

7FW3_IZ7

COc1c(C)c(C)c2onc(C)c2c1C/C=C(\C)CCC(=O)O

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FW3_IZ7/7FW3_IZ7_protein.pdb

posex_set/posex_cross_docking_set/7FW3_IZ7/7FW3_IZ7_ligand_start_conf.sdf

7GZW_A1AK3

CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7GZW_A1AK3/7GZW_A1AK3_protein.pdb

posex_set/posex_cross_docking_set/7GZW_A1AK3/7GZW_A1AK3_ligand_start_conf.sdf

7GLF_R4X

O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GLF_R4X/7GLF_R4X_protein.pdb

posex_set/posex_cross_docking_set/7GLF_R4X/7GLF_R4X_ligand_start_conf.sdf

8J5F_TQR

Nc1ccn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1

STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG

posex_set/posex_cross_docking_set/8J5F_TQR/8J5F_TQR_protein.pdb

posex_set/posex_cross_docking_set/8J5F_TQR/8J5F_TQR_ligand_start_conf.sdf

7LE5_065

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE5_065/7LE5_065_protein.pdb

posex_set/posex_cross_docking_set/7LE5_065/7LE5_065_ligand_start_conf.sdf

8V73_YHS

Cc1cc(C)cc(-c2onc3ccc(-c4nnn[nH]4)cc23)c1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V73_YHS/8V73_YHS_protein.pdb

posex_set/posex_cross_docking_set/8V73_YHS/8V73_YHS_ligand_start_conf.sdf

7BCH_GQM

COc1ccc(-c2cc[nH]n2)c(O)c1

ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH

posex_set/posex_cross_docking_set/7BCH_GQM/7BCH_GQM_protein.pdb

posex_set/posex_cross_docking_set/7BCH_GQM/7BCH_GQM_ligand_start_conf.sdf

8HQQ_GAL

OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O

MGSSHHHHHHSSGLVPRGSHMAPKAEVLHWWTGGGEAKALKVLQDEFAAQNGVWLDMPVSGGGGDAAMQTLKARIVANDAPAAAQIKGPTIQEYDEEGVVAPYNIDAVAKKEGWDNLLSKQVASHMKCDDGKAYCAAPVNIHRIDWIWANKKVLDSNGIKMPSTWAEFNAAADKLQANGIIPLAHGSQPWQDATVFEAVALGVGGNDFYRKAFVDLDAATLGGSTMTKVFDQMRKLKGYTDAGSPGRDWNVATGMVMEGKAAFQIMGDWAKGEFAANNMAPGKDYICAPTPSNNGYLYNVDSFIFYKVKGKDKVEGQKLLASLMMGKNFQKVFNIYKGSIPARLDVSMDEFDMCAKKSNADLKTAGSKGGLLPSFAHGMALRLAQKGAIQDVVTEHFNSNMSSSDAAKKLAAAVKASL

posex_set/posex_cross_docking_set/8HQQ_GAL/8HQQ_GAL_protein.pdb

posex_set/posex_cross_docking_set/8HQQ_GAL/8HQQ_GAL_ligand_start_conf.sdf

7USH_LDR

O=c1[nH]c2ccccc2c2ccccc12

GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7USH_LDR/7USH_LDR_protein.pdb

posex_set/posex_cross_docking_set/7USH_LDR/7USH_LDR_ligand_start_conf.sdf

7LDZ_NF7

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LDZ_NF7/7LDZ_NF7_protein.pdb

posex_set/posex_cross_docking_set/7LDZ_NF7/7LDZ_NF7_ligand_start_conf.sdf

9FLQ_A1IDE

Cn1cc(-c2cc[n+]3[nH]cc(-c4ccncc4)c3n2)cn1

MHHHHHHSSGVDLGTENLYFQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK

posex_set/posex_cross_docking_set/9FLQ_A1IDE/9FLQ_A1IDE_protein.pdb

posex_set/posex_cross_docking_set/9FLQ_A1IDE/9FLQ_A1IDE_ligand_start_conf.sdf

7HGA_VZP

CC(C)NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HGA_VZP/7HGA_VZP_protein.pdb

posex_set/posex_cross_docking_set/7HGA_VZP/7HGA_VZP_ligand_start_conf.sdf

7H01_A1ALQ

Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H01_A1ALQ/7H01_A1ALQ_protein.pdb

posex_set/posex_cross_docking_set/7H01_A1ALQ/7H01_A1ALQ_ligand_start_conf.sdf

8JM3_FQ3

CC1(C)OCc2cc(C=O)ccc2O1

IDHHHHHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADELLNKGDPNNLLVAVQASVEKILFSSNTSNLSAIGVIYTDSDGNSHQAFVRGNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFINILPPNPIEASVVTVLGIRSDYYQVSASSLPFSTPPFSLFPTTSYPLPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPENQTDDASFETFCLDNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLGRYVGLQILQERSIRLEAIHNIQESM

posex_set/posex_cross_docking_set/8JM3_FQ3/8JM3_FQ3_protein.pdb

posex_set/posex_cross_docking_set/8JM3_FQ3/8JM3_FQ3_ligand_start_conf.sdf

8OHV_VON

O=C(O)[C@H]1CN[C@H](O)[C@@H](O)[C@H]1O

MAFARGGLAQTASQTTSSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLLGAKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSGTVLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRKASGALLEFA

posex_set/posex_cross_docking_set/8OHV_VON/8OHV_VON_protein.pdb

posex_set/posex_cross_docking_set/8OHV_VON/8OHV_VON_ligand_start_conf.sdf

8V6Z_YHN

Cc1cc(C)cc(-c2onc3ccc(C(=O)O)cc23)c1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V6Z_YHN/8V6Z_YHN_protein.pdb

posex_set/posex_cross_docking_set/8V6Z_YHN/8V6Z_YHN_ligand_start_conf.sdf

7M9G_DJR

COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7M9G_DJR/7M9G_DJR_protein.pdb

posex_set/posex_cross_docking_set/7M9G_DJR/7M9G_DJR_ligand_start_conf.sdf

8AQF_A1IG3

O=C1CO[C@H]2CCN(C(=O)N3CCC(C(c4ccccc4)c4ccccc4)CC3)C[C@H]2N1

MGSSHHHHHHSSGENLYFQGMPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNSVLPNLSSGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP

posex_set/posex_cross_docking_set/8AQF_A1IG3/8AQF_A1IG3_protein.pdb

posex_set/posex_cross_docking_set/8AQF_A1IG3/8AQF_A1IG3_ligand_start_conf.sdf

7HG0_X0S

CNS(=O)(=O)c1ccccc1Cl

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG0_X0S/7HG0_X0S_protein.pdb

posex_set/posex_cross_docking_set/7HG0_X0S/7HG0_X0S_ligand_start_conf.sdf

8GEV_Z5H

Cc1ccc(C2(c3noc(CN(C)Cc4cccs4)n3)CCCC2)cc1

MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH

posex_set/posex_cross_docking_set/8GEV_Z5H/8GEV_Z5H_protein.pdb

posex_set/posex_cross_docking_set/8GEV_Z5H/8GEV_Z5H_ligand_start_conf.sdf

7FU9_YTU

O=c1cc(C(F)(F)F)[nH]c2nc(NCc3ccc(-c4ccccc4)cc3)nn12

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF

posex_set/posex_cross_docking_set/7FU9_YTU/7FU9_YTU_protein.pdb

posex_set/posex_cross_docking_set/7FU9_YTU/7FU9_YTU_ligand_start_conf.sdf

8V73_YHE

Cc1cc(C)cc(-c2onc3ccc(/C=C/C(=O)O)cc23)c1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V73_YHE/8V73_YHE_protein.pdb

posex_set/posex_cross_docking_set/8V73_YHE/8V73_YHE_ligand_start_conf.sdf

5SKN_KI8

COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SKN_KI8/5SKN_KI8_protein.pdb

posex_set/posex_cross_docking_set/5SKN_KI8/5SKN_KI8_ligand_start_conf.sdf

7NEO_R7F

CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7NEO_R7F/7NEO_R7F_protein.pdb

posex_set/posex_cross_docking_set/7NEO_R7F/7NEO_R7F_ligand_start_conf.sdf

7EGO_ELA

CCCCCCCC/C=C/CCCCCCCC(=O)O

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7EGO_ELA/7EGO_ELA_protein.pdb

posex_set/posex_cross_docking_set/7EGO_ELA/7EGO_ELA_ligand_start_conf.sdf

8WL9_WEB

OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O

MGSSHHHHHHSSGLVPRGSHMAAEYAVVLKTLSNPFWVDMKKGIEDEAKTLGVSVDIFASPSEGDFQSQLQLFEDLSNKKYKGIAFAPLSSVNLVMPVARAWQKGLYLVNLDEKIDMDNLKKAGGNVEGFVTTDNVAVGAKGADFIINKLGAEGGEVAIIEGKAGNASGEARRNGATEAFKKANQIKLVASQPADWDRIKALDVATNVLQRNPNLKAFYCANDTMAMGVAQAVANAGKIGKVLVVGTDGIPEARKMVEAGQMTATVAQNPADIGATGLKLMVDAAKTGKVIPLEKTPEFKLVDSILVTK

posex_set/posex_cross_docking_set/8WL9_WEB/8WL9_WEB_protein.pdb

posex_set/posex_cross_docking_set/8WL9_WEB/8WL9_WEB_ligand_start_conf.sdf

8G69_YW9

Cc1cc(C)n(-c2ccc(N)cc2)n1

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED

posex_set/posex_cross_docking_set/8G69_YW9/8G69_YW9_protein.pdb

posex_set/posex_cross_docking_set/8G69_YW9/8G69_YW9_ligand_start_conf.sdf

5SFE_K9F

Cn1cc(-c2ccccc2)nc1CCc1cccc2nccnc12

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SFE_K9F/5SFE_K9F_protein.pdb

posex_set/posex_cross_docking_set/5SFE_K9F/5SFE_K9F_ligand_start_conf.sdf

7H01_A1AK4

CNC(=O)c1cccc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)c1

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H01_A1AK4/7H01_A1AK4_protein.pdb

posex_set/posex_cross_docking_set/7H01_A1AK4/7H01_A1AK4_ligand_start_conf.sdf

8A46_T6I

Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1

GSHMGPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

posex_set/posex_cross_docking_set/8A46_T6I/8A46_T6I_protein.pdb

posex_set/posex_cross_docking_set/8A46_T6I/8A46_T6I_ligand_start_conf.sdf

9EY4_Y6Z

C[C@H](C[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@H](C)/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O1

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

posex_set/posex_cross_docking_set/9EY4_Y6Z/9EY4_Y6Z_protein.pdb

posex_set/posex_cross_docking_set/9EY4_Y6Z/9EY4_Y6Z_ligand_start_conf.sdf

7ENZ_82V

O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12

AAHGSNPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7ENZ_82V/7ENZ_82V_protein.pdb

posex_set/posex_cross_docking_set/7ENZ_82V/7ENZ_82V_ligand_start_conf.sdf

7GZV_A1ALR

CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)NCC2

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7GZV_A1ALR/7GZV_A1ALR_protein.pdb

posex_set/posex_cross_docking_set/7GZV_A1ALR/7GZV_A1ALR_ligand_start_conf.sdf

7FVW_KWX

O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FVW_KWX/7FVW_KWX_protein.pdb

posex_set/posex_cross_docking_set/7FVW_KWX/7FVW_KWX_ligand_start_conf.sdf

5SM8_LPU

CS(=O)(=O)N1CCC(O)CC1

SMLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQ

posex_set/posex_cross_docking_set/5SM8_LPU/5SM8_LPU_protein.pdb

posex_set/posex_cross_docking_set/5SM8_LPU/5SM8_LPU_ligand_start_conf.sdf

8B5G_O6O

O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12

GSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/8B5G_O6O/8B5G_O6O_protein.pdb

posex_set/posex_cross_docking_set/8B5G_O6O/8B5G_O6O_ligand_start_conf.sdf

7V14_OSX

Cc1ncsc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V14_OSX/7V14_OSX_protein.pdb

posex_set/posex_cross_docking_set/7V14_OSX/7V14_OSX_ligand_start_conf.sdf

7V15_OQO

Cc1nc(N)ccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V15_OQO/7V15_OQO_protein.pdb

posex_set/posex_cross_docking_set/7V15_OQO/7V15_OQO_ligand_start_conf.sdf

7NGY_UAW

CC1CCN(C(=O)Nc2ccc(O)cc2)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGY_UAW/7NGY_UAW_protein.pdb

posex_set/posex_cross_docking_set/7NGY_UAW/7NGY_UAW_ligand_start_conf.sdf

8UL7_5N6

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](O)(C(=O)O)C[C@@H]1O

HMCNKNNTFEKNLDISHKPEPLILFNKDNNIWNSKYFRIPNIQLLNDGTILTFSDIRYNGPDDHAYIDIASARSTDFGKTWSYDIAMKNNRIDSTYSRVMDSTTVITNTGRIILIAGSWNTNGNWAMTTSTRRSDWSVQMIYSDDNGLTWSNKIDLTKDSSKVKNQPSNTIGWLGGVGSGIVMDDGTIVMPAQISLRENNENNYYSLIIYSKDNGETWTMGNKVPNSNTSENMVIELDGALIMSTRYDYSGYRAAYISHDLGSTWEIYEPLNGKVLTGKGSGCQGSFIKATTSNGHRIGLISAPKNTKGEYIRDNIAVYMIDFDDLSKRVQEICIPYPKDGNKLGGGYSCLSFKNSHLSIVYEANGNIEYQDLTPYYSLINKQ

posex_set/posex_cross_docking_set/8UL7_5N6/8UL7_5N6_protein.pdb

posex_set/posex_cross_docking_set/8UL7_5N6/8UL7_5N6_ligand_start_conf.sdf

8BOD_QT1

Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C

GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG

posex_set/posex_cross_docking_set/8BOD_QT1/8BOD_QT1_protein.pdb

posex_set/posex_cross_docking_set/8BOD_QT1/8BOD_QT1_ligand_start_conf.sdf

7NGG_UBN

CCCCCCCCNC(=O)N1CCC(C)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGG_UBN/7NGG_UBN_protein.pdb

posex_set/posex_cross_docking_set/7NGG_UBN/7NGG_UBN_ligand_start_conf.sdf

7GZW_A1ALQ

Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7GZW_A1ALQ/7GZW_A1ALQ_protein.pdb

posex_set/posex_cross_docking_set/7GZW_A1ALQ/7GZW_A1ALQ_ligand_start_conf.sdf

7NGU_UBN

CCCCCCCCNC(=O)N1CCC(C)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGU_UBN/7NGU_UBN_protein.pdb

posex_set/posex_cross_docking_set/7NGU_UBN/7NGU_UBN_ligand_start_conf.sdf

7V14_OT7

Cn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V14_OT7/7V14_OT7_protein.pdb

posex_set/posex_cross_docking_set/7V14_OT7/7V14_OT7_ligand_start_conf.sdf

7VKZ_GYP

CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

MKPHNSEKYFVKNGQPHFLISGEVHYFRINPKLWRNHLQLLKQTGADTVSTYIPWDWHEIEEDDFDFEGKTHPARNLIRFIKLCKEENLDLIVKPGPYILAEYENQGLPSWLLKKLSKNAFALDENGNVISPDLVSYLSDEFLEYTFKWYDKVMPIISKHQKEHYGPITMMQLCNEIGVFQWLSGKSDYNPKVINLYKEFIIQRYKTIEKLNSVYSTNYNSFDDLKAPSGKIKLRSDYCAYFDFHLFFREYYNKYISILKNKIRSFGINIKLTHNIPGWIYGNASELPMLISTYSEIMKNHPDIIFGLDHIPEFVSFRNAHSDLACNKILEAMQPEAPVWAAGFQAGTREHHVKAYAKDLETFYIASLAHGIKGFNYYMFSQGINPEGKGFYGKTFYFQTALDAASNKLALYDSIKKVNRFIRKEQKDLLRTNVNSEICVGFYKPYFFTELISSQLLKEKKLNVEELGLYIDPRFLREEILFNGLLRGLQTLNYNYDVVDLENCDLKSLTAYKQLWITSAEFMDAETQNLLSEFVLNGGNLILYPAVPTLDNYLNRCEILKNNFGIEFITKDSSHKVSAFGIEDVFTAFSKKQIYNDTNSKPIAFTQENEICGIRKKIGKGELTILGFAFGYTSDEHLELIDKLVKLNKIKRELFVSDKDIQFVVRENNKSRYIFFLNYHNERKTFNYRKSSELKKKKSEEISIAPFSYKVIKENKLEHHHHHH

posex_set/posex_cross_docking_set/7VKZ_GYP/7VKZ_GYP_protein.pdb

posex_set/posex_cross_docking_set/7VKZ_GYP/7VKZ_GYP_ligand_start_conf.sdf