PDB_CCD_ID stringlengths 6 10 | LIGAND_SMILES stringlengths 7 167 | PROTEIN_SEQUENCE stringlengths 73 1.02k | PROTEIN_PDB_PATH stringlengths 57 67 | LIGAND_SDF_PATH stringlengths 67 77 |
|---|---|---|---|---|
7POQ_7WK | COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12 | MGSSHHHHHHSSGENLYFQGAMACSNEADSLTTSIDAPVTASIDLQSVSYTDLATQLNDVSDFGKMIILKDNGFNRQVHVSMDKRTKIQLDNENVRLFNGRDKDSTNFILGDEFAVLRFYRNGESISYIAYKEAQMMNEIAEFYAAPFKKTRAINEKEAFECIYDSRTRSAGKYPVSVKINVDKAKKILNLPECDYINDYIKTPQVPHGITESQTRAVPSEPKTVYVICLRENGSTVYPNEVSAQMQDAANSVYAVHGLKRYVNLHFVLYTTEYACPSGNADEGLDGFTASLKANPKAEGYDDQIYFLIRWGTWDNNILGISWLNSYNVNTASDFKASGMSTTQLMYPGVMAHELGHILGANHADDPKDLMYSKYTGYLFHLSEKNMDIIAKNLGWEIADGD | posex_set/posex_self_docking_set/7POQ_7WK/7POQ_7WK_protein.pdb | posex_set/posex_self_docking_set/7POQ_7WK/7POQ_7WK_ligand_start_conf.sdf |
8AAU_LH0 | CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1 | SMPHRIFRPSDLIHGEVLGKGCFGQAIKVTHRETGEVMVMKELIRFDEETQRTFLKEVKVMRCLEHPNVLKFIGVLYKDKRLNFITEYIKGGTLRGIIKSMDSQYPWSQRVSFAKDIASGMAYLHSMNIIHRDLNSHNCLVRENKNVVVADFGLARLMVDEKTQPEGLRSLKKPDRKKRYTVVGNPYWMAPEMINGRSYDEKVDVFSFGIVLCEIIGRVNADPDYLPRTMDFGLNVRGFLDRYCPPNCPPSFFPITVRCCDLDPEKRPSFVKLEHWLETLRMHLAGHLPLGPQLEQLDRGFWETYRRGES | posex_set/posex_self_docking_set/8AAU_LH0/8AAU_LH0_protein.pdb | posex_set/posex_self_docking_set/8AAU_LH0/8AAU_LH0_ligand_start_conf.sdf |
8C14_T0L | N#Cc1cc(-c2cc(C(=O)O)cc3[nH]ccc23)ccc1Cl | GSMGSKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | posex_set/posex_self_docking_set/8C14_T0L/8C14_T0L_protein.pdb | posex_set/posex_self_docking_set/8C14_T0L/8C14_T0L_ligand_start_conf.sdf |
7FVX_K7C | COCC1(c2nc(C3CCCC3)c(C)c(-c3ccc(F)cc3)c2-c2nnn[nH]2)CCCC1 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FVX_K7C/7FVX_K7C_protein.pdb | posex_set/posex_cross_docking_set/7FVX_K7C/7FVX_K7C_ligand_start_conf.sdf |
7EGO_X90 | CCCCCCCCCCCCCCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7EGO_X90/7EGO_X90_protein.pdb | posex_set/posex_cross_docking_set/7EGO_X90/7EGO_X90_ligand_start_conf.sdf |
7HG3_A1A34 | COCC(=O)NCc1ccc(C)cc1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HG3_A1A34/7HG3_A1A34_protein.pdb | posex_set/posex_cross_docking_set/7HG3_A1A34/7HG3_A1A34_ligand_start_conf.sdf |
7RGY_5BI | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7RGY_5BI/7RGY_5BI_protein.pdb | posex_set/posex_cross_docking_set/7RGY_5BI/7RGY_5BI_ligand_start_conf.sdf |
8PQ9_9KI | COC(=O)N[C@@](C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1 | GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH | posex_set/posex_cross_docking_set/8PQ9_9KI/8PQ9_9KI_protein.pdb | posex_set/posex_cross_docking_set/8PQ9_9KI/8PQ9_9KI_ligand_start_conf.sdf |
7GLA_X77 | CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7GLA_X77/7GLA_X77_protein.pdb | posex_set/posex_cross_docking_set/7GLA_X77/7GLA_X77_ligand_start_conf.sdf |
8QTJ_A1IEW | C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1 | HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD | posex_set/posex_cross_docking_set/8QTJ_A1IEW/8QTJ_A1IEW_protein.pdb | posex_set/posex_cross_docking_set/8QTJ_A1IEW/8QTJ_A1IEW_ligand_start_conf.sdf |
7HGE_ZQD | Cc1cc([C@@H]2CCCN2S(C)(=O)=O)no1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HGE_ZQD/7HGE_ZQD_protein.pdb | posex_set/posex_cross_docking_set/7HGE_ZQD/7HGE_ZQD_ligand_start_conf.sdf |
7NGW_UAK | CC1CCN(C(=O)N[C@H](C)c2ccccc2)CC1 | MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | posex_set/posex_cross_docking_set/7NGW_UAK/7NGW_UAK_protein.pdb | posex_set/posex_cross_docking_set/7NGW_UAK/7NGW_UAK_ligand_start_conf.sdf |
8CHN_A1H78 | C=C[C@@H]1[C@H]2CCC[C@@H](C(=O)N3[C@H](C(N)=O)CC[C@@H]13)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | posex_set/posex_cross_docking_set/8CHN_A1H78/8CHN_A1H78_protein.pdb | posex_set/posex_cross_docking_set/8CHN_A1H78/8CHN_A1H78_ligand_start_conf.sdf |
7GZV_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/7GZV_A1AK5/7GZV_A1AK5_protein.pdb | posex_set/posex_cross_docking_set/7GZV_A1AK5/7GZV_A1AK5_ligand_start_conf.sdf |
8BM8_R0O | Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BM8_R0O/8BM8_R0O_protein.pdb | posex_set/posex_cross_docking_set/8BM8_R0O/8BM8_R0O_ligand_start_conf.sdf |
7FUQ_YUB | O=c1cc(CNc2ccccc2F)[nH]c2nc(NCc3ccccc3Cl)nn12 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FUQ_YUB/7FUQ_YUB_protein.pdb | posex_set/posex_cross_docking_set/7FUQ_YUB/7FUQ_YUB_ligand_start_conf.sdf |
7UR3_ADE | Nc1ncnc2[nH]cnc12 | MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKEDKEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKT | posex_set/posex_cross_docking_set/7UR3_ADE/7UR3_ADE_protein.pdb | posex_set/posex_cross_docking_set/7UR3_ADE/7UR3_ADE_ligand_start_conf.sdf |
7FCX_4I1 | CCCCCCCCCCC/C=C\CCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FCX_4I1/7FCX_4I1_protein.pdb | posex_set/posex_cross_docking_set/7FCX_4I1/7FCX_4I1_ligand_start_conf.sdf |
7HGB_TU6 | Cc1cc(N2CCCCC2)nc(CO)n1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HGB_TU6/7HGB_TU6_protein.pdb | posex_set/posex_cross_docking_set/7HGB_TU6/7HGB_TU6_ligand_start_conf.sdf |
9CE4_UU6 | CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C1 | PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK | posex_set/posex_cross_docking_set/9CE4_UU6/9CE4_UU6_protein.pdb | posex_set/posex_cross_docking_set/9CE4_UU6/9CE4_UU6_ligand_start_conf.sdf |
7GLF_KG9 | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7GLF_KG9/7GLF_KG9_protein.pdb | posex_set/posex_cross_docking_set/7GLF_KG9/7GLF_KG9_ligand_start_conf.sdf |
7UU0_7UM | CCCn1cnc2c1c(=O)[nH]c(=O)n2C | MHHHHHHSSGVDLGTENLYFQSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7UU0_7UM/7UU0_7UM_protein.pdb | posex_set/posex_cross_docking_set/7UU0_7UM/7UU0_7UM_ligand_start_conf.sdf |
7BC9_AXV | N#CNc1nc2ccccc2[nH]1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7BC9_AXV/7BC9_AXV_protein.pdb | posex_set/posex_cross_docking_set/7BC9_AXV/7BC9_AXV_ligand_start_conf.sdf |
8SIX_UU6 | CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C1 | MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH | posex_set/posex_cross_docking_set/8SIX_UU6/8SIX_UU6_protein.pdb | posex_set/posex_cross_docking_set/8SIX_UU6/8SIX_UU6_ligand_start_conf.sdf |
8JM7_PEG | OCCOCCO | IDHHHHHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADELLNKGDPNNLLVAVQASVEKILFSSNTSNLSAIGVIYTDSDGNSHQAFVRGNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFINILPPNPIEASVVTVLGIRSDYYQVSASVLPFSTPLFSLFPTTSYPLPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPENQTDDASFETFCLDNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLGRYVGLQILQERSIRLEAIHNIQESM | posex_set/posex_cross_docking_set/8JM7_PEG/8JM7_PEG_protein.pdb | posex_set/posex_cross_docking_set/8JM7_PEG/8JM7_PEG_ligand_start_conf.sdf |
8V6W_YI8 | FC(F)(F)c1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V6W_YI8/8V6W_YI8_protein.pdb | posex_set/posex_cross_docking_set/8V6W_YI8/8V6W_YI8_ligand_start_conf.sdf |
7V13_OQ6 | COC(=O)Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V13_OQ6/7V13_OQ6_protein.pdb | posex_set/posex_cross_docking_set/7V13_OQ6/7V13_OQ6_ligand_start_conf.sdf |
7PHZ_S1U | CCN1CCN(c2ccc(NC(=O)CN3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc2)CC1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7PHZ_S1U/7PHZ_S1U_protein.pdb | posex_set/posex_cross_docking_set/7PHZ_S1U/7PHZ_S1U_ligand_start_conf.sdf |
7FDT_4I1 | CCCCCCCCCCC/C=C\CCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FDT_4I1/7FDT_4I1_protein.pdb | posex_set/posex_cross_docking_set/7FDT_4I1/7FDT_4I1_ligand_start_conf.sdf |
8GFD_UL6 | CC(=O)N[C@H]1[C@H](OC[C@@H]2COCCO2)O[C@H](CO)[C@@H](O)[C@@H]1O | MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS | posex_set/posex_cross_docking_set/8GFD_UL6/8GFD_UL6_protein.pdb | posex_set/posex_cross_docking_set/8GFD_UL6/8GFD_UL6_ligand_start_conf.sdf |
8GF0_UL6 | CC(=O)N[C@H]1[C@H](OC[C@@H]2COCCO2)O[C@H](CO)[C@@H](O)[C@@H]1O | MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS | posex_set/posex_cross_docking_set/8GF0_UL6/8GF0_UL6_protein.pdb | posex_set/posex_cross_docking_set/8GF0_UL6/8GF0_UL6_ligand_start_conf.sdf |
7RH1_59O | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-] | MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7RH1_59O/7RH1_59O_protein.pdb | posex_set/posex_cross_docking_set/7RH1_59O/7RH1_59O_ligand_start_conf.sdf |
7LDY_A61 | 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)c1ccc2ncsc2c1 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | posex_set/posex_cross_docking_set/7LDY_A61/7LDY_A61_protein.pdb | posex_set/posex_cross_docking_set/7LDY_A61/7LDY_A61_ligand_start_conf.sdf |
7ENZ_37T | Cn1cnc2c1c(=O)[nH]c(=O)n2C | AAHGSNPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7ENZ_37T/7ENZ_37T_protein.pdb | posex_set/posex_cross_docking_set/7ENZ_37T/7ENZ_37T_ligand_start_conf.sdf |
7GZZ_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/7GZZ_A1AK4/7GZZ_A1AK4_protein.pdb | posex_set/posex_cross_docking_set/7GZZ_A1AK4/7GZZ_A1AK4_ligand_start_conf.sdf |
8RDT_MW6 | Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1 | AMPLDAGGQNSTQMVLAPGASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPAD | posex_set/posex_cross_docking_set/8RDT_MW6/8RDT_MW6_protein.pdb | posex_set/posex_cross_docking_set/8RDT_MW6/8RDT_MW6_ligand_start_conf.sdf |
8E80_UU6 | CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)C1 | MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH | posex_set/posex_cross_docking_set/8E80_UU6/8E80_UU6_protein.pdb | posex_set/posex_cross_docking_set/8E80_UU6/8E80_UU6_ligand_start_conf.sdf |
7V13_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/7V13_OR0/7V13_OR0_protein.pdb | posex_set/posex_cross_docking_set/7V13_OR0/7V13_OR0_ligand_start_conf.sdf |
8I65_ORO | O=C(O)c1cc(=O)[nH]c(=O)[nH]1 | MHHHHHHGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP | posex_set/posex_cross_docking_set/8I65_ORO/8I65_ORO_protein.pdb | posex_set/posex_cross_docking_set/8I65_ORO/8I65_ORO_ligand_start_conf.sdf |
7SI4_9L0 | Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)n(C)n1 | DAVSIESGTNTERPDTPTNTPNAPGRKSWGKGKWKSKKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | posex_set/posex_cross_docking_set/7SI4_9L0/7SI4_9L0_protein.pdb | posex_set/posex_cross_docking_set/7SI4_9L0/7SI4_9L0_ligand_start_conf.sdf |
7FUB_YME | O=C(O)c1cc(-c2ccccc2O)nc2c(Cl)cccc12 | GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF | posex_set/posex_cross_docking_set/7FUB_YME/7FUB_YME_protein.pdb | posex_set/posex_cross_docking_set/7FUB_YME/7FUB_YME_ligand_start_conf.sdf |
7GLA_SQ5 | O=C1N[C@@H](CC2CCCCC2)C(=O)N1c1cncc(F)c1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7GLA_SQ5/7GLA_SQ5_protein.pdb | posex_set/posex_cross_docking_set/7GLA_SQ5/7GLA_SQ5_ligand_start_conf.sdf |
8BM2_2V9 | C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O | MGHHHHHHSSGVDLGTENLYFQSMDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | posex_set/posex_cross_docking_set/8BM2_2V9/8BM2_2V9_protein.pdb | posex_set/posex_cross_docking_set/8BM2_2V9/8BM2_2V9_ligand_start_conf.sdf |
7V12_OTL | Cn1cncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V12_OTL/7V12_OTL_protein.pdb | posex_set/posex_cross_docking_set/7V12_OTL/7V12_OTL_ligand_start_conf.sdf |
7LDZ_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/7LDZ_K2D/7LDZ_K2D_protein.pdb | posex_set/posex_cross_docking_set/7LDZ_K2D/7LDZ_K2D_ligand_start_conf.sdf |
7FW7_IQH | O=C(O)c1csc(CCc2cccc(Cl)c2)n1 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FW7_IQH/7FW7_IQH_protein.pdb | posex_set/posex_cross_docking_set/7FW7_IQH/7FW7_IQH_ligand_start_conf.sdf |
7Q5O_7UM | CCCn1cnc2c1c(=O)[nH]c(=O)n2C | ALSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMP | posex_set/posex_cross_docking_set/7Q5O_7UM/7Q5O_7UM_protein.pdb | posex_set/posex_cross_docking_set/7Q5O_7UM/7Q5O_7UM_ligand_start_conf.sdf |
7USH_O6O | O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12 | GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7USH_O6O/7USH_O6O_protein.pdb | posex_set/posex_cross_docking_set/7USH_O6O/7USH_O6O_ligand_start_conf.sdf |
7HG8_EJQ | O=C(CN1CCCC1)Nc1ccc(F)cc1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HG8_EJQ/7HG8_EJQ_protein.pdb | posex_set/posex_cross_docking_set/7HG8_EJQ/7HG8_EJQ_ligand_start_conf.sdf |
8FO5_Y4Q | CC1=NC(NN/C=C/Cc2ccccc2[N+](=O)[O-])=NC(=O)C1 | QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS | posex_set/posex_cross_docking_set/8FO5_Y4Q/8FO5_Y4Q_protein.pdb | posex_set/posex_cross_docking_set/8FO5_Y4Q/8FO5_Y4Q_ligand_start_conf.sdf |
9FY5_NUX | CCC(F)(F)C(=O)C[S@@](=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl | MGSSHHHHHHSSGENLYFQGMPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWAPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNSVLPNLSSGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP | posex_set/posex_cross_docking_set/9FY5_NUX/9FY5_NUX_protein.pdb | posex_set/posex_cross_docking_set/9FY5_NUX/9FY5_NUX_ligand_start_conf.sdf |
8BIN_QJI | O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BIN_QJI/8BIN_QJI_protein.pdb | posex_set/posex_cross_docking_set/8BIN_QJI/8BIN_QJI_ligand_start_conf.sdf |
7GZW_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/7GZW_A1ALR/7GZW_A1ALR_protein.pdb | posex_set/posex_cross_docking_set/7GZW_A1ALR/7GZW_A1ALR_ligand_start_conf.sdf |
7FVW_IWI | O=C(O)c1csc(Cc2cccc(Cl)c2)n1 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FVW_IWI/7FVW_IWI_protein.pdb | posex_set/posex_cross_docking_set/7FVW_IWI/7FVW_IWI_ligand_start_conf.sdf |
7B2U_R8X | COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1 | SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_cross_docking_set/7B2U_R8X/7B2U_R8X_protein.pdb | posex_set/posex_cross_docking_set/7B2U_R8X/7B2U_R8X_ligand_start_conf.sdf |
7XFA_5BI | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] | MGSSHHHHHHSSGETVRFQGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7XFA_5BI/7XFA_5BI_protein.pdb | posex_set/posex_cross_docking_set/7XFA_5BI/7XFA_5BI_ligand_start_conf.sdf |
8V74_YIB | FC(F)(F)Oc1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V74_YIB/8V74_YIB_protein.pdb | posex_set/posex_cross_docking_set/8V74_YIB/8V74_YIB_ligand_start_conf.sdf |
7EGO_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/7EGO_4I6/7EGO_4I6_protein.pdb | posex_set/posex_cross_docking_set/7EGO_4I6/7EGO_4I6_ligand_start_conf.sdf |
7USG_LDR | O=c1[nH]c2ccccc2c2ccccc12 | GPMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7USG_LDR/7USG_LDR_protein.pdb | posex_set/posex_cross_docking_set/7USG_LDR/7USG_LDR_ligand_start_conf.sdf |
8JV1_BET | C[N+](C)(C)CC(=O)O | MGAVTVVSWGGAYTESQKLGYGDPTAAKLGIPVNWVDYTGGLSEIKAQKEAGAITWDIMDVYAKDTIIGCDEGIFHEFDFDKDFLPAPDGTPASQDFFTSMPSKCAVGNILYSWNFAYNDAKIGDKKPKSIKDFFNTKKFPGKRAIYKGAMSNLEIALVADGVKASGAQAGGDLLYRKMEGAGIDRALAKIKKLCTDPNGGCVFWNAGAQPPELLANGEVVMATGWNGRFFNAQMEGTPLVQVWDAQILDYEYFALVKDGPGYADGSAMKVLAEMTSTEGLAGSAKYIAYAPWRKSSIAIMEAGEPWFKDGKTNMVPHMPTAPSNLKSHILMNPDYWADNQDEINEKWEAMKAGLHHHHHH | posex_set/posex_cross_docking_set/8JV1_BET/8JV1_BET_protein.pdb | posex_set/posex_cross_docking_set/8JV1_BET/8JV1_BET_ligand_start_conf.sdf |
8CHN_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/8CHN_9QN/8CHN_9QN_protein.pdb | posex_set/posex_cross_docking_set/8CHN_9QN/8CHN_9QN_ligand_start_conf.sdf |
7XBS_APC | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | VTADAALEPDERAAWLAYNDTAEDFPGPHLLARLDAVAREHPDRPAVHAVDGVWTYRELHRRADAVAAFLAARGVRPGSVVAIAATRALAPYAALLGVLKAGCAYVPVNPDDPADRVAFVLADAGATPLLLDTDPASLPAAPAPDVPHEPDRVCYVIYTSGSTGRPKGVVMAERAVDNLTHWVVRRHDVRPDDRLGQTAPLTFDPSVQQVFPAWATGACLVTVPDDVQRDPAAFLDWLRAERVTHLDLVTSHWVHLLNAAEARPAELPDLRWIIIGGETYYYHQTHRWHRVVSSPARLNTIYGPTEAAVNATEHLTEPDLDHGQVPIGVPLPNYRLYALDDDGRLCPPGITGEIHIAGAGLARGYRSAEATAKAFHELEVHSGRTERLYRTGDLARLVRHADRWALEFQGRVDSQVKISGYRVELEEVDAAVKAVPGVRDAAVVVRGEPAEQLVCCYVGDVPPDRLRSRLTERLPAYLVPHLLVPVEALPFTRNGKMDTAELAELVRRFARDS | posex_set/posex_cross_docking_set/7XBS_APC/7XBS_APC_protein.pdb | posex_set/posex_cross_docking_set/7XBS_APC/7XBS_APC_ligand_start_conf.sdf |
5SB1_1IF | Nc1ccc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1 | PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH | posex_set/posex_cross_docking_set/5SB1_1IF/5SB1_1IF_protein.pdb | posex_set/posex_cross_docking_set/5SB1_1IF/5SB1_1IF_ligand_start_conf.sdf |
5SAU_1K2 | O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(Cl)cc(COc2cnc3[nH]ccc3c2)c1 | PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH | posex_set/posex_cross_docking_set/5SAU_1K2/5SAU_1K2_protein.pdb | posex_set/posex_cross_docking_set/5SAU_1K2/5SAU_1K2_ligand_start_conf.sdf |
8GEZ_ZHR | CC(=O)N[C@H]1[C@H](OCCc2ccc3occc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O | MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS | posex_set/posex_cross_docking_set/8GEZ_ZHR/8GEZ_ZHR_protein.pdb | posex_set/posex_cross_docking_set/8GEZ_ZHR/8GEZ_ZHR_ligand_start_conf.sdf |
7GZV_A1ALS | CC(C)[C@H](Nc1ncnc2[nH]ccc12)C1=[SH]CCC1 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7GZV_A1ALS/7GZV_A1ALS_protein.pdb | posex_set/posex_cross_docking_set/7GZV_A1ALS/7GZV_A1ALS_ligand_start_conf.sdf |
9C1R_5IE | O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1 | MQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARNMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHHHHHH | posex_set/posex_cross_docking_set/9C1R_5IE/9C1R_5IE_protein.pdb | posex_set/posex_cross_docking_set/9C1R_5IE/9C1R_5IE_ligand_start_conf.sdf |
8GD2_ZE2 | COc1ccc(S(=O)(=O)N2CCC(O)(CO)CC2)c2c1CCCC2 | MPVDFTGYWKMLVNENFEEYLRALDVNVALRKIANLLKPDKEIVQDGDHMIIRTLSTFRNYIMDFQVGKEFEEDLTGIDDRKCMTTVSWDGDKLQCVQKGEKEGRGWTQWIEGDELHLEMRVEGVVCKQVFKKVQHHHHHH | posex_set/posex_cross_docking_set/8GD2_ZE2/8GD2_ZE2_protein.pdb | posex_set/posex_cross_docking_set/8GD2_ZE2/8GD2_ZE2_ligand_start_conf.sdf |
8R5K_9QN | O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | posex_set/posex_cross_docking_set/8R5K_9QN/8R5K_9QN_protein.pdb | posex_set/posex_cross_docking_set/8R5K_9QN/8R5K_9QN_ligand_start_conf.sdf |
7XFA_57I | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-] | MGSSHHHHHHSSGETVRFQGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7XFA_57I/7XFA_57I_protein.pdb | posex_set/posex_cross_docking_set/7XFA_57I/7XFA_57I_ligand_start_conf.sdf |
7GZY_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/7GZY_A1AK4/7GZY_A1AK4_protein.pdb | posex_set/posex_cross_docking_set/7GZY_A1AK4/7GZY_A1AK4_ligand_start_conf.sdf |
7GQS_ACP | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | MNEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRSRLDHGGRLEVLFQ | posex_set/posex_cross_docking_set/7GQS_ACP/7GQS_ACP_protein.pdb | posex_set/posex_cross_docking_set/7GQS_ACP/7GQS_ACP_ligand_start_conf.sdf |
8V70_YIG | c1ccc(Oc2ccc(-c3onc4ccc(-c5nnn[nH]5)cc34)cc2)cc1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V70_YIG/8V70_YIG_protein.pdb | posex_set/posex_cross_docking_set/8V70_YIG/8V70_YIG_ligand_start_conf.sdf |
7BC9_T3N | CC(=O)Nc1ccc(OCC(=O)O)cc1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7BC9_T3N/7BC9_T3N_protein.pdb | posex_set/posex_cross_docking_set/7BC9_T3N/7BC9_T3N_ligand_start_conf.sdf |
7FBF_ELA | CCCCCCCC/C=C/CCCCCCCC(=O)O | MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA | posex_set/posex_cross_docking_set/7FBF_ELA/7FBF_ELA_protein.pdb | posex_set/posex_cross_docking_set/7FBF_ELA/7FBF_ELA_ligand_start_conf.sdf |
7R7R_NRR | CN(C)/C=C\C(=O)c1ccc2[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc3c2c1 | MAHHHHHHNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV | posex_set/posex_cross_docking_set/7R7R_NRR/7R7R_NRR_protein.pdb | posex_set/posex_cross_docking_set/7R7R_NRR/7R7R_NRR_ligand_start_conf.sdf |
7LE4_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/7LE4_065/7LE4_065_protein.pdb | posex_set/posex_cross_docking_set/7LE4_065/7LE4_065_ligand_start_conf.sdf |
7VS1_LDR | O=c1[nH]c2ccccc2c2ccccc12 | GSHMQDPEQLKHCNGILKELLSSKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7VS1_LDR/7VS1_LDR_protein.pdb | posex_set/posex_cross_docking_set/7VS1_LDR/7VS1_LDR_ligand_start_conf.sdf |
7M9G_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 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF | posex_set/posex_cross_docking_set/7M9G_065/7M9G_065_protein.pdb | posex_set/posex_cross_docking_set/7M9G_065/7M9G_065_ligand_start_conf.sdf |
7B8M_AXV | N#CNc1nc2ccccc2[nH]1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_cross_docking_set/7B8M_AXV/7B8M_AXV_protein.pdb | posex_set/posex_cross_docking_set/7B8M_AXV/7B8M_AXV_ligand_start_conf.sdf |
8FO4_Y4U | CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 | QSALTQPPSASGSPGQSVTISCTGTSSDVGGSDSVSWYQQHPGKAPKLIIYEVSQRPSGVPNRFSGSKSGNTASLTVSGLQAEDDADYYCSSYGGDNNLFFGGGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS | posex_set/posex_cross_docking_set/8FO4_Y4U/8FO4_Y4U_protein.pdb | posex_set/posex_cross_docking_set/8FO4_Y4U/8FO4_Y4U_ligand_start_conf.sdf |
8V71_YHN | Cc1cc(C)cc(-c2onc3ccc(C(=O)O)cc23)c1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V71_YHN/8V71_YHN_protein.pdb | posex_set/posex_cross_docking_set/8V71_YHN/8V71_YHN_ligand_start_conf.sdf |
7XFA_5EI | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1 | MGSSHHHHHHSSGETVRFQGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_cross_docking_set/7XFA_5EI/7XFA_5EI_protein.pdb | posex_set/posex_cross_docking_set/7XFA_5EI/7XFA_5EI_ligand_start_conf.sdf |
5SFB_IZ6 | O=C1CCN(c2ccccc2)N=C1c1ccnn1-c1ccccc1 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_cross_docking_set/5SFB_IZ6/5SFB_IZ6_protein.pdb | posex_set/posex_cross_docking_set/5SFB_IZ6/5SFB_IZ6_ligand_start_conf.sdf |
7VS1_8M6 | CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1 | GSHMQDPEQLKHCNGILKELLSSKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_cross_docking_set/7VS1_8M6/7VS1_8M6_protein.pdb | posex_set/posex_cross_docking_set/7VS1_8M6/7VS1_8M6_ligand_start_conf.sdf |
8ZU2_A1D82 | Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CCOCC3)c2)cc(C(N)=O)c1N | HQLQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ | posex_set/posex_cross_docking_set/8ZU2_A1D82/8ZU2_A1D82_protein.pdb | posex_set/posex_cross_docking_set/8ZU2_A1D82/8ZU2_A1D82_ligand_start_conf.sdf |
7HG3_VZP | CC(C)NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_cross_docking_set/7HG3_VZP/7HG3_VZP_protein.pdb | posex_set/posex_cross_docking_set/7HG3_VZP/7HG3_VZP_ligand_start_conf.sdf |
8V71_YJQ | O=C(Nc1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1)C1CC1 | GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN | posex_set/posex_cross_docking_set/8V71_YJQ/8V71_YJQ_protein.pdb | posex_set/posex_cross_docking_set/8V71_YJQ/8V71_YJQ_ligand_start_conf.sdf |
8BOD_QU6 | COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)c1 | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8BOD_QU6/8BOD_QU6_protein.pdb | posex_set/posex_cross_docking_set/8BOD_QU6/8BOD_QU6_ligand_start_conf.sdf |
8S7F_VQ9 | CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)S(C)(=O)=O | MATLFIADLHLCAEEPAITAGFLRFLAGEARKADALYILGDLFEAWIGDDDPNPLHHQMAAAIKAVSDSGVPCYFIHGNRDFLLGKRFARESGMTLLPEEKVLELYGRRVLIMHGDTLCTDDAGYQAFRAKVHKPWLQTLFLALPLFVRKRIAARMRANSKEANSSKSLAIMDVNQNAVVSAMEKHQVQWLIHGHTHRPAVHELIANQQTAFRVVLGAWHTEGSMVKVTADDVELIHFPFHHHHHH | posex_set/posex_cross_docking_set/8S7F_VQ9/8S7F_VQ9_protein.pdb | posex_set/posex_cross_docking_set/8S7F_VQ9/8S7F_VQ9_ligand_start_conf.sdf |
7BKU_U1E | CN(C)c1cccc2cccc(N(C)C)c12 | STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | posex_set/posex_cross_docking_set/7BKU_U1E/7BKU_U1E_protein.pdb | posex_set/posex_cross_docking_set/7BKU_U1E/7BKU_U1E_ligand_start_conf.sdf |
7Q6V_93L | Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12 | SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | posex_set/posex_cross_docking_set/7Q6V_93L/7Q6V_93L_protein.pdb | posex_set/posex_cross_docking_set/7Q6V_93L/7Q6V_93L_ligand_start_conf.sdf |
7GZX_A1AK7 | CNC(=O)Cn1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_cross_docking_set/7GZX_A1AK7/7GZX_A1AK7_protein.pdb | posex_set/posex_cross_docking_set/7GZX_A1AK7/7GZX_A1AK7_ligand_start_conf.sdf |
8QQY_QT1 | Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG | posex_set/posex_cross_docking_set/8QQY_QT1/8QQY_QT1_protein.pdb | posex_set/posex_cross_docking_set/8QQY_QT1/8QQY_QT1_ligand_start_conf.sdf |
7V17_ORU | [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_cross_docking_set/7V17_ORU/7V17_ORU_protein.pdb | posex_set/posex_cross_docking_set/7V17_ORU/7V17_ORU_ligand_start_conf.sdf |
7S85_88O | O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2cc(Cl)ccc12 | MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | posex_set/posex_cross_docking_set/7S85_88O/7S85_88O_protein.pdb | posex_set/posex_cross_docking_set/7S85_88O/7S85_88O_ligand_start_conf.sdf |
8I6A_BR8 | O=C1CC(=O)NC(=O)N1 | MHHHHHHGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP | posex_set/posex_cross_docking_set/8I6A_BR8/8I6A_BR8_protein.pdb | posex_set/posex_cross_docking_set/8I6A_BR8/8I6A_BR8_ligand_start_conf.sdf |
8OHT_VGO | O=C(O)[C@H]1CNCC(O)(O)[C@H]1O | MAFARGGLAQTASQTTSSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLLGAKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSGTVLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRKASGALLEFA | posex_set/posex_cross_docking_set/8OHT_VGO/8OHT_VGO_protein.pdb | posex_set/posex_cross_docking_set/8OHT_VGO/8OHT_VGO_ligand_start_conf.sdf |
8QK5_VTF | Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4N(C)S(C)(=O)=O)cc3)CC2)n1 | MATLFIADLHLQTEEPEITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFHHHHHH | posex_set/posex_cross_docking_set/8QK5_VTF/8QK5_VTF_protein.pdb | posex_set/posex_cross_docking_set/8QK5_VTF/8QK5_VTF_ligand_start_conf.sdf |
7FVW_IUT | Cn1c(-c2ccccc2)c([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc21 | GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA | posex_set/posex_cross_docking_set/7FVW_IUT/7FVW_IUT_protein.pdb | posex_set/posex_cross_docking_set/7FVW_IUT/7FVW_IUT_ligand_start_conf.sdf |
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