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 |
|---|---|---|---|---|
8U1Y_5V9 | c1cc(-c2ccc(CNC3CCCCC3)cc2)cs1 | AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKK | posex_set/posex_self_docking_set/8U1Y_5V9/8U1Y_5V9_protein.pdb | posex_set/posex_self_docking_set/8U1Y_5V9/8U1Y_5V9_ligand_start_conf.sdf |
7MOI_HPS | O=P(O)(O)Oc1ccccc1 | GSFTEELHLIPPLNFSMVDNGIFRSGFPDSANFSFLQTLGLRSIIYLCPEPYPESNLQFLKSNGIRLFQFGIEGNKEPFVNIPDHKIRMALKVLLDEKNHPVLIHSKRGKHRTGCLVGCLRKLQKWCLTSIFDEYQRFAAAKARVSDQRFMEIFDVSSFSHIPMSFSCSIR | posex_set/posex_self_docking_set/7MOI_HPS/7MOI_HPS_protein.pdb | posex_set/posex_self_docking_set/7MOI_HPS/7MOI_HPS_ligand_start_conf.sdf |
5SHO_JIC | Cn1ncc(C(=O)NC2CC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_self_docking_set/5SHO_JIC/5SHO_JIC_protein.pdb | posex_set/posex_self_docking_set/5SHO_JIC/5SHO_JIC_ligand_start_conf.sdf |
7VUU_3NY | O=[N+]([O-])c1ccc2[nH]nnc2c1 | MKDTDSEEELREQFRVEDKDGNGYISAAELRIVMTNRGEPLTDEEVDELHRETDIDGDGQVNYEEFVQRMRAK | posex_set/posex_self_docking_set/7VUU_3NY/7VUU_3NY_protein.pdb | posex_set/posex_self_docking_set/7VUU_3NY/7VUU_3NY_ligand_start_conf.sdf |
7UM8_NQF | Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12 | GDHGMGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK | posex_set/posex_self_docking_set/7UM8_NQF/7UM8_NQF_protein.pdb | posex_set/posex_self_docking_set/7UM8_NQF/7UM8_NQF_ligand_start_conf.sdf |
8S1X_BB2 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C | MAILNILEFPDPRLRTIAKPVEVVDDAVRQLIDDMFETMYEAPGIGLAATQVNVHKRIVVMDLSEDKSEPRVFINPEFEPLTEDMDQYQEGCLSVPGFYENVDRPQKVRIKALDRDGNPFEEVAEGLLAVCIQHECDHLNGKLFVDYLSTLKRDRIRKKLEKQHRQQA|DYIRELRAALILLALKKQHAEDPDAQRVADELMKKLFDAAHRNDKDKVKKVVEEAKKVVSTYGSHHHHHH | posex_set/posex_self_docking_set/8S1X_BB2/8S1X_BB2_protein.pdb | posex_set/posex_self_docking_set/8S1X_BB2/8S1X_BB2_ligand_start_conf.sdf |
8CHC_Y45 | O=P(O)(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | SAERRALKIGVNGIPVTLEPINAISNVGPRIVNQIFDTLVVRDFFSNGAPGNGINLMPSLAESWERIDDKSVRFKLRQKVMFHDGVEMTADDVAYTFSSERLWGPDAIKVIPLGGSYALDFDEPVVEDKYTVVIRTKTPTPLTESYMASWMGRIVPKAYYKTLGTAAFGNKPVGTGPYKFVEFVANDRVVIEANDAYWGLKPTASKITYQLVAEPATRVAGLISGEYDIVTTLTPDDMALINSYPDLETRGNIVENFHMFTFNMNQPVFQSKPLRRALALAVNRPLIVQSLWMNKATIPNGFNFPNYGKTFDPNRRAMEYNIEEAKRLVKESGYDGTPITYHTMGNYYANAVPALMMMIEMWKQIGVTVVPKVYAPGGAPKDQDSYMRNWSNGQWMTDAWATMICEFGPKGQVQKRWGWKAPAEFNDLCTKVSQIPDSKERFDAFNRLRDIFEEEAPAVILYQPFDVYAARKDVHWRPISFEMMEFRNNLAFGHHHHHH | posex_set/posex_self_docking_set/8CHC_Y45/8CHC_Y45_protein.pdb | posex_set/posex_self_docking_set/8CHC_Y45/8CHC_Y45_ligand_start_conf.sdf |
8DOQ_BEZ | O=C(O)c1ccccc1 | MAHHHHHHMTSTATSSPRVITSSPVVVALDYDNRDKALAFVERIDPRDCRLKVGKEMFTLLGPQFVRDLHQRGFEVFLDLKFHDIPNTTARAVAAAAELGVWMVNVHASGGARMMTAAREALLPFGKEAPLLIAVTVLTSMEASDLQDLGIMLSPADHAAKLAALTKRCGLDGVVCSAQEAVRFKQELGQEFKLVTPGIRPTGSDAGDQRRIMTPEQAQQAGVDYMVIGRPVTQSADPVATLASINASLNKGV | posex_set/posex_self_docking_set/8DOQ_BEZ/8DOQ_BEZ_protein.pdb | posex_set/posex_self_docking_set/8DOQ_BEZ/8DOQ_BEZ_ligand_start_conf.sdf |
7DYT_HR3 | COc1ccc(CNc2cnc(C(=O)O)cc2C(=O)O)cc1 | STVPRLHRPSLQHFREQFLVPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTDEEWSQTLMTVNEFISKYIVNEPRDVGYLAQHQLFDQIPELKQDISIPDYCSLGDGEEEEITINAWFGPQGTISPLHQDPQQNFLVQVMGRKYIRLYSPQESGALYPHDTHLLHNTSQVDVENPDLEKFPKFAKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS | posex_set/posex_self_docking_set/7DYT_HR3/7DYT_HR3_protein.pdb | posex_set/posex_self_docking_set/7DYT_HR3/7DYT_HR3_ligand_start_conf.sdf |
8DSK_FFO | Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2 | MGSSHHHHHHSSGLVPRGSHMDPVSVWGNTPLATVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGMPGNRYYGGNEYIDQIENLCRSRALQAFHLDAQSWGVNVQPYSGSPANFAAYTAVLNPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNSTTGYIDYDRLEEKALDFRPKLIICGGSAYPRDWDYKRFREVADKCGALLLCDMAHTSGLVAAQEVNSPFEYCDIVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPENAVYDFEDKINFAVFPSLQGGPHNHQIGALAVALKQAASPGFKAYAKQVKANAVALGKYLMGKGYSLVTGGTENHLVLWDLRPLGLTGYKVEKLCDLCNITVNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLHRAVTLTLEIQKEHGKLLKDFNKGLVNNKAIEDLKADVEKFSALFDMPGFLVSEMKYKD | posex_set/posex_self_docking_set/8DSK_FFO/8DSK_FFO_protein.pdb | posex_set/posex_self_docking_set/8DSK_FFO/8DSK_FFO_ligand_start_conf.sdf |
8VR7_PAP | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O | GGGHMILLKELKELFFLRTTYYLKKYNRSLPFGDMIVDRWDKAKLLGFGEGTSIYDSSIVLGEVKVGKDTWIGPNTILDGSGGGLIIGSNCSISAGVQIYTHDTVRKSLSGGKADIDKASTRIGSDCYLGPNTIIVKGVKIGDRVVVGANSLVLKDIPSDCKVFGSPAVIITDSLNYQRNNI | posex_set/posex_self_docking_set/8VR7_PAP/8VR7_PAP_protein.pdb | posex_set/posex_self_docking_set/8VR7_PAP/8VR7_PAP_ligand_start_conf.sdf |
8JQ4_RM4 | C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O | MVKPEEVDKAYEVAKQRYAEIGVDTDAAMKELEKVPLSVHCWQGDDIHGFLFPNQELTGGIGVSGNYPGIARTPDELAGDMHEALSLIPGKHRVQLHAIYAVTDKKRDLDTLEPEDFDYWIDWAKQEGVGLDFNGTFFSHPMVKDNMTVSSPDPKVRDFWIRHGKISREISNYIGEKLGSQVVNNFWLPDGFKDNPIDKKTPRLRLLKALDEIIKDPLPEKNTIESFEGKLFGTGIESYTTGSHEFYQNYAISRNKLWTIDAGHFHPTEDVSDKFSAFFPFGKGLFMHVSRPVRWDSDHVVIMDDALIRITRSLVRDGYLDRTHIGLDFFDATINRVAAWVVGARATQKSLLQAMLAPIDQLKKDELNADFTTRLIETEELKSFPFGAVWDKFCQDHNTPVGFDWMNNIHQYEKDVQFKRDAKLVHGSHHHHHH | posex_set/posex_self_docking_set/8JQ4_RM4/8JQ4_RM4_protein.pdb | posex_set/posex_self_docking_set/8JQ4_RM4/8JQ4_RM4_ligand_start_conf.sdf |
8CBR_RWR | Cc1ccc(C2CC2)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O | SIQNFRVYYRDSRDPVWKGPAKLLEKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDEDMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQTKE | posex_set/posex_self_docking_set/8CBR_RWR/8CBR_RWR_protein.pdb | posex_set/posex_self_docking_set/8CBR_RWR/8CBR_RWR_ligand_start_conf.sdf |
7NZY_UX2 | Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 | MGSSHHHHHHSSGLVPRGSHMELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNMLK | posex_set/posex_self_docking_set/7NZY_UX2/7NZY_UX2_protein.pdb | posex_set/posex_self_docking_set/7NZY_UX2/7NZY_UX2_ligand_start_conf.sdf |
8ARJ_NRR | CN(C)/C=C\C(=O)c1ccc2[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc3c2c1 | GSNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV | posex_set/posex_self_docking_set/8ARJ_NRR/8ARJ_NRR_protein.pdb | posex_set/posex_self_docking_set/8ARJ_NRR/8ARJ_NRR_ligand_start_conf.sdf |
7PHN_7PX | CC(C)C(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](F)CN2)C[C@@H]1C(=O)NCc1ccc(C#Cc2ccccc2)cc1 | HHHHHHENLYFQSMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP | posex_set/posex_self_docking_set/7PHN_7PX/7PHN_7PX_protein.pdb | posex_set/posex_self_docking_set/7PHN_7PX/7PHN_7PX_ligand_start_conf.sdf |
7Y88_GRG | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)OP(=O)(O)O | MGMPVPGTLSVEIPPRYCPLPTARHPDETVLARRTADWIDGFDLELTPQQRARMRGNDCPGFYGRIMPHSPTDRLQLAVDWCTVMFHFDDVHCDEGPATGRAARFADLATRIVRVLEAPDARLEGPGDTMLAPVRDLALRARRWATPAQMRRCAEAHRAWFLAVAWELGHRAARSTPALNDYAHMRQHTAAGAATLAWAEIVDGAEIPDRELSSPEVRALTELAFTTAAFDDDLFSYGKELWVARAEGTAPSGLGLVEILRRENRCGRPEALRAAVCLCNRLTHRFIALRERVLPDASAPLRAYLDHLCHLLPGNLEWGLTADRYRNPDGRTPGAVTTTASRDTDPPADTSPPAIPSIAWWWDPLGGRPATEHHHHHH | posex_set/posex_self_docking_set/7Y88_GRG/7Y88_GRG_protein.pdb | posex_set/posex_self_docking_set/7Y88_GRG/7Y88_GRG_ligand_start_conf.sdf |
7MWU_ZPM | O=C(O)C1CCC1 | LPQSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRNQKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRDKISNGNWQSHIGRSPSLFVNAATWGLLFTGKLVSTHNEASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRDLYGHGRDNSAGLDLANEHRLHHHHHH | posex_set/posex_self_docking_set/7MWU_ZPM/7MWU_ZPM_protein.pdb | posex_set/posex_self_docking_set/7MWU_ZPM/7MWU_ZPM_ligand_start_conf.sdf |
7YY0_PNS | CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS | SMTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDERIEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRLLGKLRGQAQ | posex_set/posex_self_docking_set/7YY0_PNS/7YY0_PNS_protein.pdb | posex_set/posex_self_docking_set/7YY0_PNS/7YY0_PNS_ligand_start_conf.sdf |
7R5F_I3V | Cc1[nH]c(=O)[nH]c(=O)c1N | MGSSYHHHHHHSSGENLYFQHMKHGRVFIIKSYSEDDIHRSIKYNIWCSTEHGNKRLDAAYRSMNGKGPVYLLFSVNGSGHFCGVAEMKSAVDYNTCAGVWSQDKWKGRFDVRWIFVKDVPNSQLRHIRLENNENKPVTNSRDTQEVPLEKAKQVLKIIASYKHTTS | posex_set/posex_self_docking_set/7R5F_I3V/7R5F_I3V_protein.pdb | posex_set/posex_self_docking_set/7R5F_I3V/7R5F_I3V_ligand_start_conf.sdf |
7YCC_IQC | CCC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1 | GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKEK | posex_set/posex_self_docking_set/7YCC_IQC/7YCC_IQC_protein.pdb | posex_set/posex_self_docking_set/7YCC_IQC/7YCC_IQC_ligand_start_conf.sdf |
8JQP_DHB | O=C(O)c1ccc(O)c(O)c1 | MQLSHHHHHHSSGLVPRGSHMRTQVGIVGAGPAGLMLAHLLRREGIDAVVIERAAREHVRTRLRAGVLEQGTVEMLREAGVGGRIDAVGMEMHAIDFRFGGRSHRLDFHEASGGRRAWVYPQHEVVTDLMSACDAGDVPILYEAPVERIEGLEDDRARIVFGQDGAAGEITCDFVAGCDGFRGVSRGSMPAGIARGYDRIYPFGWLGILADAPPASPDVTWGCSDRGFAMMSMRSPTVTRLYLQCEPDEDPDAWSDDRIWSELHRRLDVEGMPSLREGPIRDKGVTAMRSFLSEPMQHGRLFLAGDAAHIVPPTGAKGLNSAMADIKVLAAALVDHYRHGRSDRLATYSERCLRRMWLVQRFSAALCTMVHQFPGQNEFVRRLQRADLDYMTGTHAGRLQFAENFTGLPIE | posex_set/posex_self_docking_set/8JQP_DHB/8JQP_DHB_protein.pdb | posex_set/posex_self_docking_set/8JQP_DHB/8JQP_DHB_ligand_start_conf.sdf |
7N4Q_0B9 | O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1 | GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | posex_set/posex_self_docking_set/7N4Q_0B9/7N4Q_0B9_protein.pdb | posex_set/posex_self_docking_set/7N4Q_0B9/7N4Q_0B9_ligand_start_conf.sdf |
8QTG_WUQ | Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1 | HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD | posex_set/posex_self_docking_set/8QTG_WUQ/8QTG_WUQ_protein.pdb | posex_set/posex_self_docking_set/8QTG_WUQ/8QTG_WUQ_ligand_start_conf.sdf |
6ZRB_SAM | C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | GSHMEPLKVEKFATANRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDRKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERLPDINIYQLKVLDCAMDACINLGLLEEALFYGTRTMEPYRIFFPGSHPVRGVQVMKVGKLQLHQGMFPQAMKNLRLAFDIMRVTHGREHSLIEDLILLLEECDANIRAS | posex_set/posex_self_docking_set/6ZRB_SAM/6ZRB_SAM_protein.pdb | posex_set/posex_self_docking_set/6ZRB_SAM/6ZRB_SAM_ligand_start_conf.sdf |
7V6X_5RJ | Cc1ccccc1Cn1nnc2ccc(C(=O)[C@H]3C(=O)CCC[C@@H]3O)c(C)c2c1=O | GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTLEAKQLVG | posex_set/posex_self_docking_set/7V6X_5RJ/7V6X_5RJ_protein.pdb | posex_set/posex_self_docking_set/7V6X_5RJ/7V6X_5RJ_ligand_start_conf.sdf |
8A8Z_LDL | NNC(=O)c1ccc(Cn2cc(-c3ccc(N=C4NCCN4)cc3)nn2)cc1 | GSNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | posex_set/posex_self_docking_set/8A8Z_LDL/8A8Z_LDL_protein.pdb | posex_set/posex_self_docking_set/8A8Z_LDL/8A8Z_LDL_ligand_start_conf.sdf |
8UCC_WFQ | Cc1cnc2c(NC(=O)c3cn4cc([C@]56CO[C@](C)(C5)C6)nc4nc3OC(C)C)cnn2c1 | ENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS | posex_set/posex_self_docking_set/8UCC_WFQ/8UCC_WFQ_protein.pdb | posex_set/posex_self_docking_set/8UCC_WFQ/8UCC_WFQ_ligand_start_conf.sdf |
7TS4_K90 | Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1 | CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKLV | posex_set/posex_self_docking_set/7TS4_K90/7TS4_K90_protein.pdb | posex_set/posex_self_docking_set/7TS4_K90/7TS4_K90_ligand_start_conf.sdf |
8PP8_3IA | O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O | GSHMSWVQLAGHTGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER | posex_set/posex_self_docking_set/8PP8_3IA/8PP8_3IA_protein.pdb | posex_set/posex_self_docking_set/8PP8_3IA/8PP8_3IA_ligand_start_conf.sdf |
7LTY_YD7 | CC(C)OC1CN(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1 | GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | posex_set/posex_self_docking_set/7LTY_YD7/7LTY_YD7_protein.pdb | posex_set/posex_self_docking_set/7LTY_YD7/7LTY_YD7_ligand_start_conf.sdf |
8P7U_X3T | OC1(O)C=CCC=C1 | GDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVLRAAARASLATGVPVTTHTLASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIPFLREKGVSNETLAGITVTNPARFLSPTLRA | posex_set/posex_self_docking_set/8P7U_X3T/8P7U_X3T_protein.pdb | posex_set/posex_self_docking_set/8P7U_X3T/8P7U_X3T_ligand_start_conf.sdf |
8IIE_URA | O=c1cc[nH]c(=O)[nH]1 | AGAQDFVPHTADLAELAAAAGECRGCGLYRDATQAVFGAGGRSARIMMIGEQPGDKEDLAGLPFVGPAGRLLDRALEAADIDRDALYVTNAVKHFKFTRAAGGKRRIHKTPSRTEVVACRPWLIAEMTSVEPDVVVLLGATAAKALLGNDFRVTQHRGEVLHVDDVPGDPALVATVHPSSLLRGPKEERESAFAGLVDDLRVAADV | posex_set/posex_self_docking_set/8IIE_URA/8IIE_URA_protein.pdb | posex_set/posex_self_docking_set/8IIE_URA/8IIE_URA_ligand_start_conf.sdf |
7R7K_25J | C[C@@H](Oc1cc(-c2cccc3c2CNC3=O)cnc1N)c1cc(F)ccc1-n1nccn1 | MAHHHHHHNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV | posex_set/posex_self_docking_set/7R7K_25J/7R7K_25J_protein.pdb | posex_set/posex_self_docking_set/7R7K_25J/7R7K_25J_ligand_start_conf.sdf |
7PAE_O7T | c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1 | MGSHHHHHHGSENLYFQSAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | posex_set/posex_self_docking_set/7PAE_O7T/7PAE_O7T_protein.pdb | posex_set/posex_self_docking_set/7PAE_O7T/7PAE_O7T_ligand_start_conf.sdf |
7Q6H_PHU | NC(=O)Nc1ccccc1 | MGHHHHHHAQLYACQDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSRGCETHAFTAHPEGKHHSLSFS | posex_set/posex_self_docking_set/7Q6H_PHU/7Q6H_PHU_protein.pdb | posex_set/posex_self_docking_set/7Q6H_PHU/7Q6H_PHU_ligand_start_conf.sdf |
8AGQ_M5O | Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2 | MVVKVYGPAVAVCPQRVMACLLEKGVEFDLVHVDLDSGEQKLPEFLLKQPFGQVPVVEDGDFKLFESRAIIRYYAAKYEDRGPNLLGNTLEEKALVDQWLEIEAHNFNDLVFNIVFQVVILPRIGQQGDSELVRTYEEKLEKVLDVYEKRLSKSKYLAGDSFTLADLSHLPATRYLVNEAGLGHLVKDRKKLNAWWEDISSRPAWKKLMNLAGF | posex_set/posex_self_docking_set/8AGQ_M5O/8AGQ_M5O_protein.pdb | posex_set/posex_self_docking_set/8AGQ_M5O/8AGQ_M5O_ligand_start_conf.sdf |
7DZ3_FUD | O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO | MTMQGFGVHTSMWTMNWDRPGAERAVAAALKYEVDFIEIPMLNPPAVDTEHTRALLEKNELRALCSLGLPERAWASVRPDAAIEHLKVAIDKTADLGGEALSGVIYGGIGERTGVPPTEAEYDNIARVLSAAAKHAKSRGIELGVEAVNRYENHLINTGWQAVQMIERVGADNIFVHLDTYHMNIEEKGVGNGILDAREHLKYIHLSESDRGTPGYGTCGWDEIFSTLAAIGFKGGLAMESFINMPPEVAYGLAVWRPVAKDEEEVMGNGLPFLRNKAKQYGLIGN | posex_set/posex_self_docking_set/7DZ3_FUD/7DZ3_FUD_protein.pdb | posex_set/posex_self_docking_set/7DZ3_FUD/7DZ3_FUD_ligand_start_conf.sdf |
9CBK_A1AVM | NCc1ccc(C(=O)CS)cc1 | SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | posex_set/posex_self_docking_set/9CBK_A1AVM/9CBK_A1AVM_protein.pdb | posex_set/posex_self_docking_set/9CBK_A1AVM/9CBK_A1AVM_ligand_start_conf.sdf |
8TG3_HQG | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | MGSSHHHHHHSSGLVPRGSHMRVRLSKTLAGILRHHPGRYGVRLTREGWARVSEVVEGLRKAGWSWVEEWHIVGVALHDPKGRYELRNGEIRARYGHSIPVNVEPLPGEPPPILYHGTTEEALPLIMERGIMRGRRLKVHLTSSLEDAVSTGRRHGNLVAVLLVDVECLRRRGLKVERMSKTVYTVDWVPPECIAEVRRESLGRSL | posex_set/posex_self_docking_set/8TG3_HQG/8TG3_HQG_protein.pdb | posex_set/posex_self_docking_set/8TG3_HQG/8TG3_HQG_ligand_start_conf.sdf |
8T2H_XIR | Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(C)CC2)c(F)c1 | DSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTS | posex_set/posex_self_docking_set/8T2H_XIR/8T2H_XIR_protein.pdb | posex_set/posex_self_docking_set/8T2H_XIR/8T2H_XIR_ligand_start_conf.sdf |
8JB3_NOS | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | RYRVEYHLKSHRKDEFIDWVKGLLASPFVLHAVSHEGDYNDDLATTQRVRSQYADIFKDIEGLIKDKIEFDSRNMSQDEIEDGASSQSLNILGQSRLNLLVPSIGTFFTELPLEQAFLWEDSQRAISARRMVAPSFNDIRHILNTAQIFHFKKQENLHNGKVLRLVTFAGDVTLYEDGGSLVYTNPVIPYILKLLRCGINVGIVTAAGYDEAGTYENRLKGLIVALHDSTDIPVSQKQNLTIMGGESSYLFRYYEDPEEDNFGFRQIDKEEWLLPRMKAWSLEDVEKTLDFAERTLNRLRKRLNLPSEISIIRKVRAVGIVPGERYDEASKRQVPVKLDREQLEEIVLTLQNTLESFAPSRRIQFSCFDGGSDVWCDIGGKDLGVRSLQQFYNPESPIQPSETLHVGDQFAPVGSANDFKARLAGCTLWIASPQETVNYLHRLLETDHHHHHHHH | posex_set/posex_self_docking_set/8JB3_NOS/8JB3_NOS_protein.pdb | posex_set/posex_self_docking_set/8JB3_NOS/8JB3_NOS_ligand_start_conf.sdf |
8RU8_I74 | CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12 | GPLGSPEFMENFQKVEKLGEGQYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIIKLLDVIHTENKLYLVFEFLHQDLEVFMKASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPNNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | posex_set/posex_self_docking_set/8RU8_I74/8RU8_I74_protein.pdb | posex_set/posex_self_docking_set/8RU8_I74/8RU8_I74_ligand_start_conf.sdf |
7PWU_89H | O=C1N=NC(=O)c2cc(OCC3CC3)ccc21 | MHHHHHHSSGVDLGTENLYFQSMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA | posex_set/posex_self_docking_set/7PWU_89H/7PWU_89H_protein.pdb | posex_set/posex_self_docking_set/7PWU_89H/7PWU_89H_ligand_start_conf.sdf |
9BRX_A1ASL | Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1 | MREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKP | posex_set/posex_self_docking_set/9BRX_A1ASL/9BRX_A1ASL_protein.pdb | posex_set/posex_self_docking_set/9BRX_A1ASL/9BRX_A1ASL_ligand_start_conf.sdf |
8ULE_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_self_docking_set/8ULE_5N6/8ULE_5N6_protein.pdb | posex_set/posex_self_docking_set/8ULE_5N6/8ULE_5N6_ligand_start_conf.sdf |
7P0Q_U10 | COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)=C(C)C1=O | NFDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRK|ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAITFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING|AEYQNIFTQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLHYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNHGM | posex_set/posex_self_docking_set/7P0Q_U10/7P0Q_U10_protein.pdb | posex_set/posex_self_docking_set/7P0Q_U10/7P0Q_U10_ligand_start_conf.sdf |
8BN5_ABU | NCCCC(=O)O | GLTLKVVTVLEEPFVMVAENILGQPKRYKGFSIDVLDALAKALGFKYEIYQAPDGRYGHQLHNTSWNGMIGELISKRADLAISAITITPERESVVDFSKRYMDYSVGILIKKGTPIRTFQDLSKQVEMSYGTVRDSAVYEYFRAKGTNPLEQDSTFAELWRTISKNGGADNCVSSPSEGIRKAKKGNYAFLWDVAVVEYAALTDDDCSVTVIGNSISSKGYGIALQHGSPYRDLFSQRILELQDTGDLDVLKQKWWPHMGRCDLTSHASAQADGGTLEVLFQ | posex_set/posex_self_docking_set/8BN5_ABU/8BN5_ABU_protein.pdb | posex_set/posex_self_docking_set/8BN5_ABU/8BN5_ABU_ligand_start_conf.sdf |
7N53_EV1 | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | MARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLRQDLCQSLIMELDRSITDAKMMMRFIWNSGISWGLNHPARHRAIRQLAVSEKLTKETHQRDLDMFPELRDILHRRVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ | posex_set/posex_self_docking_set/7N53_EV1/7N53_EV1_protein.pdb | posex_set/posex_self_docking_set/7N53_EV1/7N53_EV1_ligand_start_conf.sdf |
7T3E_SLB | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O | METILKMGLQANVGSVEYDSAKILSDKISELSDGEMKLLLYPGAQLGDDRAMLQQLSMGDLDITFAEFGRMGLWIPRAEAVMLPYVVKNYAHIQRIFNSKFGQGVREEMLTNFNWRALDTWYNGTRQTSSNRPLNTISDFEGLKLRVPNAKANLAFAKYAGASPTPMVFSEVYLALQTNAVDGQENPLPTFNTMKFYEVQPNLAMTNHIVNDQMVLISEDRWQSLSKDQQATITEAVSVAGKRHTNFVNNQEKELITFFKAEGVNITYPDLAPFREAMLPIYKDFDKKIGKQLVEELSDI | posex_set/posex_self_docking_set/7T3E_SLB/7T3E_SLB_protein.pdb | posex_set/posex_self_docking_set/7T3E_SLB/7T3E_SLB_ligand_start_conf.sdf |
8RAK_YMH | Cc1cc(NC(=O)c2c(O)nn3ccccc23)c(C(C)C)cc1Oc1ccncc1 | MGHHHHHHHHHHSSGHIDDDDKHMATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR | posex_set/posex_self_docking_set/8RAK_YMH/8RAK_YMH_protein.pdb | posex_set/posex_self_docking_set/8RAK_YMH/8RAK_YMH_ligand_start_conf.sdf |
8PIF_YW6 | O=C(O)Cc1ccoc1 | SMADGNEDLRADDLPGPAFESYESMELACPAERSGHVAVSDGRHMFVWGGYKSNQVRGLYDFYLPREELWIYNMETGRWKKINTEGDVPPSMSGSCAVCVDRVLYLFGGHHSRGNTNKFYMLDSRSTDRVLQWERIDCQGIPPSSKDKLGVWVYKNKLIFFGGYGYLPEDKVLGTFEFDETSFWNSSHPRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRYRDARMNDLHYLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGFTTDKQPLSDAWTYCISKNEWIQFNHPYTEKPRLWHTACASDEGEVIVFGGCANNLLVHHRAAHSNEILIFSVQPK | posex_set/posex_self_docking_set/8PIF_YW6/8PIF_YW6_protein.pdb | posex_set/posex_self_docking_set/8PIF_YW6/8PIF_YW6_ligand_start_conf.sdf |
9FQJ_A1IE5 | Cc1cc(C(=O)Nc2cccc([C@]3(C)CCNC(=O)O3)c2)nc(C2CC2)n1 | HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD | posex_set/posex_self_docking_set/9FQJ_A1IE5/9FQJ_A1IE5_protein.pdb | posex_set/posex_self_docking_set/9FQJ_A1IE5/9FQJ_A1IE5_ligand_start_conf.sdf |
7UQ3_O2U | O=C(O)C[C@@H]1CC(=O)N(O)C1=O | MHHHHHHSSGVDLGTENLYFQSTVPRLHRPSLQHFREQFLVPGRPVILKGVADHWPCMQKWSLEYIQEIAGCRTVPVEVGSRYTDEEWSQTLMTVNEFISKYIVNEPRDVGYLAQHQLFDQIPELKQDISIPDYCSLGDGEEEEITINAWFGPQGTISPLHQDPQQNFLVQVMGRKYIRLYSPQESGALYPHDTHLLHNTSQVDVENPDLEKFPKFAKAPFLSCILSPGEILFIPVKYWHYVRALDLSFSVSFWWS | posex_set/posex_self_docking_set/7UQ3_O2U/7UQ3_O2U_protein.pdb | posex_set/posex_self_docking_set/7UQ3_O2U/7UQ3_O2U_ligand_start_conf.sdf |
8CE3_UE0 | CC(=O)N1CCC[C@](C(=O)O)(c2ccc(C)cc2)C1 | SLAEIRTDFNILYSMMKKHEEFRWMRLRIRRMADAWIQAIKSLAEKQNLEKRKRKKVLVHLGLLTKESGFKIAETAFSGGPLGELVQWSDLITSLYLLGHDIRISASLAELKEIMGGGGVELIYIDIVGLAQFKKTLGPSWVHYQCMLRVLDSFGTEPEFNHANYAQSKGHKTPWGKWNLNPQQFYTMFPHTPDNSFLGFVVEQHLNSSDIHHINEIKRQNQSLVYGKVDSFWKNKKIYLDIIHTYMEVHATVYGSSTKNIPSYVKNHGILSGRDLQFLLRETKLFVGLGFPYEGPAPLEAIANGCAFLNPKFNPPKSSKNTDFFIGKPTLRELTSQHPYAEVFIGRPHVWTVDLNNQEEVEDAVKAILNQKIEPYMPYEFTCEGMLQRINAFIEKQDFCHGQVMWPPLSALQVKLAEPGQSCKQVCQESQLICEPSFFQHLNKDKDMLKYKVTCQSSELAKDILVPSFDPKNKHCVFQGDLLLFSCAGAHPRHQRVCPCRDFIKGQVALCKDCL | posex_set/posex_self_docking_set/8CE3_UE0/8CE3_UE0_protein.pdb | posex_set/posex_self_docking_set/8CE3_UE0/8CE3_UE0_ligand_start_conf.sdf |
8TE9_8X3 | O=S(=O)(O)CCO | MKHLLKAGALVALACIVTLTAGAQAHAAKRINIRLAHPMAPGNNVTVGYEKFKELVAEKSNGRVRIQLFGNCMLGSDRVTMEAAQRGTLEMASSSSPNMANFSKQWMVFDLPYITSPEHQQKLYKAIDDGELGKKLDEIAASIGLKPIMYSEYGYRNFVTTKKPIKTADDLKNLKVRTTDSPIEVAVAAALGMAPTPISWGETYTALQQGTVDGEGNTFSLLNDAKHTEVLKYAIDSAHNYSMHLLMMNKAYYDSLPANVQQILTEAGREALTYQRSITSELEKKAEDAFIEQGITVTRLSPEERAKLVERTRPVWDKFKDDIPAELIKLVQETQQ | posex_set/posex_self_docking_set/8TE9_8X3/8TE9_8X3_protein.pdb | posex_set/posex_self_docking_set/8TE9_8X3/8TE9_8X3_ligand_start_conf.sdf |
8DHF_T6L | CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O | GAMATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTFWGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR | posex_set/posex_self_docking_set/8DHF_T6L/8DHF_T6L_protein.pdb | posex_set/posex_self_docking_set/8DHF_T6L/8DHF_T6L_ligand_start_conf.sdf |
8QN0_WJ5 | Cc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)NCc4ccc(Cl)cc4Cl)C[C@H]3C2)cc1 | MGSSHHHHHHSSGLVPRGSHMASMLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKMLLEHHHHHH | posex_set/posex_self_docking_set/8QN0_WJ5/8QN0_WJ5_protein.pdb | posex_set/posex_self_docking_set/8QN0_WJ5/8QN0_WJ5_ligand_start_conf.sdf |
5SFB_IK0 | CNC(=O)c1cc(CCc2nc(N3CCCC3)nn2C)nn2c(C)c(C)nc12 | GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED | posex_set/posex_self_docking_set/5SFB_IK0/5SFB_IK0_protein.pdb | posex_set/posex_self_docking_set/5SFB_IK0/5SFB_IK0_ligand_start_conf.sdf |
7SEZ_M7G | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | MGITMDEEVIFETPRELISIKRIKDIPRSKDTHVFAACITSDGYPLIGARRTSFAFQAILSQQNSDSIFRVSTKLLRFMYYNELREIFRRLRKGSINNIDPHFEELILLGGKLDKKESIKDCLRRELKEESDERITVKEFGNVILKLTTRDKLFNKVYIGYCMACFINQSLEDLSHTSIYNVEIRKIKSLNDCINDDKYEYLSYIYNMLVNSKLEHHHHHH | posex_set/posex_self_docking_set/7SEZ_M7G/7SEZ_M7G_protein.pdb | posex_set/posex_self_docking_set/7SEZ_M7G/7SEZ_M7G_ligand_start_conf.sdf |
8BJU_QT9 | COc1ccccc1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 | MKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISRTSIPNAASEEGDEDDWASNKVMFKIGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVLLSASRK | posex_set/posex_self_docking_set/8BJU_QT9/8BJU_QT9_protein.pdb | posex_set/posex_self_docking_set/8BJU_QT9/8BJU_QT9_ligand_start_conf.sdf |
8BAJ_9QN | O=C1[C@@H]2CCC[C@H]([C@@H](CO)CN1Cc1ccccn1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1 | GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNSKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE | posex_set/posex_self_docking_set/8BAJ_9QN/8BAJ_9QN_protein.pdb | posex_set/posex_self_docking_set/8BAJ_9QN/8BAJ_9QN_ligand_start_conf.sdf |
7FD6_4QU | Cc1cccn2c(=O)c3cc4c(=O)n(Cc5cccnc5)cnc4nc3nc12 | AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDTGTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTASDATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRNFTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGREDFKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIGGWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGANPNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKVAYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNGVNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWENGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQAKGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAGVQLEHHHHHH | posex_set/posex_self_docking_set/7FD6_4QU/7FD6_4QU_protein.pdb | posex_set/posex_self_docking_set/7FD6_4QU/7FD6_4QU_ligand_start_conf.sdf |
7F9T_1XK | Cc1cc(N2CC[C@@](CO)(C3CC3)C2=O)cc(C(=O)NCc2cc(F)cc(-c3cnn(C)c3)c2)n1 | GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY | posex_set/posex_self_docking_set/7F9T_1XK/7F9T_1XK_protein.pdb | posex_set/posex_self_docking_set/7F9T_1XK/7F9T_1XK_ligand_start_conf.sdf |
8D5I_POP | O=[P@]([O-])(O)O[P@](=O)([O-])O | MAKVKIVGILNVTPNSFHDGGRFVETDKAVVRARELLSQGADIIEIGGESTGPGSNTITADEELARIVPVIRAIRSSLPDANIAVDTYKAEVARKALELGATMINDVSAGRADPKLFGVVARSNAQIVLMYSKDTDPHTSFDERQYVDVVRTVYDFLAERKKAAMSAGIPADRIILDTGLGGFVSSDPQYSFQLLAHLSDFQDLGCKLFLSPSRKSFLAGNELLKTADRLPGTIAASAIAVLHGADYIRTHDVLEVRRGCEIATAINQPPER | posex_set/posex_self_docking_set/8D5I_POP/8D5I_POP_protein.pdb | posex_set/posex_self_docking_set/8D5I_POP/8D5I_POP_ligand_start_conf.sdf |
7U0S_KXX | CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | MSGSHHHHHHHHGGENLYFQGSGLNDIFEAQKIEWHEGSSGSSGVTKELKSPGNGVDFPKKGDFVTIHYTGRLTDGSKFDSSVDRNEPFQTQIGTGRVIKGWDEGVPQMSLGEKAVLTITPDYGYGARGFPGVIPGNSTLIFEVELLGINNKRA | posex_set/posex_self_docking_set/7U0S_KXX/7U0S_KXX_protein.pdb | posex_set/posex_self_docking_set/7U0S_KXX/7U0S_KXX_ligand_start_conf.sdf |
8BSA_DAR | NC(=[NH2+])NCCC[C@@H](N)C(=O)O | GPLGSSELDKIQSELLNYTDDTLPAMENVDAIKDKMSYWRRTQFAVLPMKDEAQIRQTIERNNRVQAEINDSLVAYGKTVWPGEEEQTFKRLMGNWNAYTAVTDQFNQTLLTQGADDAYPILANSLSTFEALESDFTLLIGILHQAMDSNKVQILSSVKTLNSTSEFPGRLERPHRD | posex_set/posex_self_docking_set/8BSA_DAR/8BSA_DAR_protein.pdb | posex_set/posex_self_docking_set/8BSA_DAR/8BSA_DAR_ligand_start_conf.sdf |
8PB4_XP6 | NCCc1c[nH]c2cccc(OP(=O)(O)O)c12 | GSHMASENLYFQGMHIRNPYRTPIDYQALSEAFPPLKPFVSVNADGTSSVDLTIPEAQRAFTAALLHRDFGLTMTIPEDRLCPTVPNRLNYVLWIEDIFNYTNKTLGLSDDRPIKGVDIGTGASAIYPMLACARFKAWSMVGTEVERKCIDTARLNVVANNLQDRLSILETSIDGPILVPIFEATEEYEYEFTMCNPPFYDGAADMQTSDAAKGFGFGVGAPHSGTVIEMSTEGGESAFVAQMVRESLKLRTRCRWYTSNLGKLKSLKEIVGLLKELEISNYAINEYVQGSTRRYAVAWSFTDIQLPEELSRPSNPELSSLF | posex_set/posex_self_docking_set/8PB4_XP6/8PB4_XP6_protein.pdb | posex_set/posex_self_docking_set/8PB4_XP6/8PB4_XP6_ligand_start_conf.sdf |
7LVY_UDP | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MRGSHHHHHHGMASMTGGQQMGRDLYDDDDKDHPFMKIFFIPMDAFGHVNACIGLARMLSEFEHQCIFAVPKRWCKPIEEYNFKVEIVKDPTVPDDQDLQKKNGDFVNRYSHTLSKTPREQFIELLIPSINRDIHYAKIIDGQIPTILESIDPDLIIIDFYVTLPSVVNSGKPWIHLTSCNPLNLYAGPNVPPSCFGLSIDTDPDTVISYKQFIAESMKDVKSDFDEWLVSKGVKPEPFAISKSSPYLNVYSFPSDLDYSEFGPVPDKCFRLDHMVRLVQEDPLGFDEKFFDRPGKKILFSLGSMGAADVELMKRLVGILGKSKHLFIVSKGLFHDKYELPENMIGAKFLNQMAILPRVDLVIHHGGNNTFVESLYFGKPSIVLPLFGDQHDNGRRAEDKKIGRSFRPHHVTEDELLMAIDELLNDKELNNRVLKIGENIRNSKSIDDFNKKIEEIIKVHK | posex_set/posex_self_docking_set/7LVY_UDP/7LVY_UDP_protein.pdb | posex_set/posex_self_docking_set/7LVY_UDP/7LVY_UDP_ligand_start_conf.sdf |
8UPI_SET | NC(=O)[C@@H](N)CO | GEDTIDPNAKQGGAITITYKDDVATLDPAIGYDWQNWSMIKSLFDGLMDYEPGTTNLKPDLAESYEISPDGKTFTFKLRHGVKFHNGREMTADDVKYSLDRVTNPKTQSPGAGFFGSIKGYDDVAAGKATSLSGVTVVDPYTVKFELTRPDATFLHVMAINFSHVVPKEEVEKYGADFGKHPVGTGAFKLAEWTLGQRIVFERNPDYWHKGLPHLDKITFEIGQEPIVALLRLQKGEIDVPGDGIPPAKFQEVMADPEQKARVVEGGQLHTGYVTMNTTMAPFDNVKVRQAVNMAINKARIIQIINGRAVPANQPLPPSMPGYDKEYKGYPYDVAKAKALLAEAGHPDGFETQLFAMNTDPNPRIAQAIQQDLAAIGIKASIQSLAQANVIAAGGDKAGAPMIWSGGMAWIADFPDPSNFYGPILGCAGAVPGGWNWSWYCNKDLDAKAAEADSVVDPAKGAERDKMWSAIYDKVMEDAPWAPVFNEQRFTMKSARMGGADNLYVDPVHIPINYDNVYVKDVQ | posex_set/posex_self_docking_set/8UPI_SET/8UPI_SET_protein.pdb | posex_set/posex_self_docking_set/8UPI_SET/8UPI_SET_ligand_start_conf.sdf |
8OWZ_KZU | COCCn1cc(COc2cccc(Cc3cnc(NC(=O)CSc4nc(C)cc(C)n4)s3)c2)nn1 | GHMERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS | posex_set/posex_self_docking_set/8OWZ_KZU/8OWZ_KZU_protein.pdb | posex_set/posex_self_docking_set/8OWZ_KZU/8OWZ_KZU_ligand_start_conf.sdf |
7NLV_UJE | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@H]1CCNC1 | MAEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS | posex_set/posex_self_docking_set/7NLV_UJE/7NLV_UJE_protein.pdb | posex_set/posex_self_docking_set/7NLV_UJE/7NLV_UJE_ligand_start_conf.sdf |
7YV4_JXY | Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 | MEGQRWLPLEANPEVTNQFLKQLGLHPNWQFVDVYGMDPELLSMVPRPVCAVLLLFPITEKYEVFRTEEEEKIKSQGQDVTSSVYFMKQTISNACGTIGLIHAIANNKDKMHFESGSTLKKFLEESVSMSPEERARYLENYDAIRVTHETSAHEGQTEAPSIDEKVDLHFIALVHVDGHLYELDGRKPFPINHGETSDETLLEDAIEVCKKFMERDPDELRFNAIALSAA | posex_set/posex_self_docking_set/7YV4_JXY/7YV4_JXY_protein.pdb | posex_set/posex_self_docking_set/7YV4_JXY/7YV4_JXY_ligand_start_conf.sdf |
8B5Y_P8O | N[C@@H]1c2ccccc2CC12CCN(c1nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]1)CC2 | GMTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIMPEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL | posex_set/posex_self_docking_set/8B5Y_P8O/8B5Y_P8O_protein.pdb | posex_set/posex_self_docking_set/8B5Y_P8O/8B5Y_P8O_ligand_start_conf.sdf |
7T08_XO1 | CCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)c(F)c1 | MGSSHHHHHHSQDLMVTSTYIPMSQRRSWADVKPIMQDDGPNPVVPIMYSEEYKDAMDYFRAIAAKEEKSERALELTEIIVRMNPAHYTVWQYRFSLLTSLNKSLEDELRLMNEFAVQNLKSYQVWHHRLLLLDRISPQDPVSEIEYIHGSLLPDPKNYHTWAYLHWLYSHFSTLGRISEAQWGSELDWCNEMLRVDGRNNSAWGWRWYLRVSRPGAETSSRSLQDELIYILKSIHLIPHNVSAWNYLRGFLKHFSLPLVPILPAILPYTASKLNPDIETVEAFGFPMPSDPLPEDTPLPVPLALEYLADSFIEQNRVDDAAKVFEKLSSEYDQMRAGYWEFRRRECAE|MATEFTPSVYSLVSKPLPSNSRPSATLDEQAETEDLISQLFDLTADPNALVSEHGKRYSGLRKQEHTQFLASSFFQLPGKFVSLDASRPWLVFWTVHSLDLLGVALDQGTKDRVVSTLLHFLSPKGGFGGGPANSQIPHLLPTYASVCSLAIAGNDSSTGGWKDLAAARQSIYEFFMRCKRPDGGFVVCEGGEVDVRGTYCLLVVATLLDIITPELLHNVDKFVSACQTYEGGFACASFPFPSVVPSTSAFPTSEPSCRVSMAEAHGGYTSCSLNSHFLLTSVPLPSFPLSIDANAALRWTVLQQGEPIEGGGFRGRTNKLVDGCYSWWVGGGAPVAEELVRREKSRKVKKSRIEVFEEEKEGDWEDVPPIPPIFNRVALQEFTLVAAQQDPGSTGGLRDKPGKRPDQYHTCNNLSGLSIAQHKMSHSPSTVSSNRLKFDASKGLPAVKPVAPGGGWKNEDERQNARREIWANALGWIEEEGGEIIVGGKDNRINTTTPVFNILGLRLKPFINYFYCQEN | posex_set/posex_self_docking_set/7T08_XO1/7T08_XO1_protein.pdb | posex_set/posex_self_docking_set/7T08_XO1/7T08_XO1_ligand_start_conf.sdf |
7TN4_ZM2 | O=P(O)(O)O[C@@H]1[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O | MMKLKSNQTRTYDGDGYKKRAACLCFRSESEEEVLLVSSSRHPDRWIVPGGGMEPEEEPSVAAVREVCEEAGVKGTLGRLVGIFENQERKHRTYVYVLIVTEVLEDWEDSVNIGRKREWFKIEDAIKVLQYHKPVQASYFETLRQGYSANNGTPVVATTYSVSAQSSMSGIR | posex_set/posex_self_docking_set/7TN4_ZM2/7TN4_ZM2_protein.pdb | posex_set/posex_self_docking_set/7TN4_ZM2/7TN4_ZM2_ligand_start_conf.sdf |
7NZT_V14 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F | MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNTGYLFQVEFDDSQDKAVLKGGPLDGTYRLKQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDYGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLTECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | posex_set/posex_self_docking_set/7NZT_V14/7NZT_V14_protein.pdb | posex_set/posex_self_docking_set/7NZT_V14/7NZT_V14_ligand_start_conf.sdf |
9J6N_A1L3Z | OC[C@@H](O)[C@@H]1NC[C@H](O)[C@H]1O | MGSSHHHHHHSAALEVLFQGPAPRAWTPKPSPMTTPWTDQVPVDNPLPEYPRPQLTRPDWANLNGIWDFAVTSANAGQPATFPEQIRVPFVAESALSGIQRKITQNDKLWYKRTFTVPSNWNGRRVQLNFGASDWRTTVWVNGRQAGAVHSGGYDAFSYDVTDLLTAGTNTLVVSVWDPTETGTQAVGKQRIRDVAPHPGGGILYTAASGIWQTVWLEPTAAAHVTRLDLVPDPANSRLKVTVRGAGISGHQARVTVSTGGTTVGTATGPVGTEFTVPVPNPRLWTPEDPFLYDVRADPLSGGTTVDSVGSYTGMRTIALASVGGHQRPVLNGKFVFQTGTLDQGYWPDGIYTAPTDAALRHDLQKHKDLGFNMVRKHIKVEPQRWFYWADRLGLLVWQDMPNMERTPDAAARTQWEAEYDRIIDQHRSSPSLVLWVNQNEGWGQYDQARLADKVKAYDPTRLVDNMSGVNCCGAVDGGNGDVVDHHVYVGPGTTVPSATRAAVLGEFGGLGFKVAGHEWYPGGGFSYEDQPDLAHLNNRFVGLIDAIREVRMPRGLSASVYTEITDVENEVNGLLTYDRQVVKVDEARVRAANRALIDASRGTTAPLTLPV | posex_set/posex_self_docking_set/9J6N_A1L3Z/9J6N_A1L3Z_protein.pdb | posex_set/posex_self_docking_set/9J6N_A1L3Z/9J6N_A1L3Z_ligand_start_conf.sdf |
7FSO_DGL | N[C@H](CCC(=O)O)C(=O)O | SMAEIKQGIREVILCKDQDGKIGLRLKSIDNGIFVQLVQANSPASLVGLRFGDQVLQINGENCAGWSSDKAHKVLKQAFGEKITMTIRDRPFERTITMHKDSTGHVGFIFKNGKITSIVKDSSAARNGLLTEHNICEINGQNVIGLKDSQIADILSTSGTVVTITIMPAFIFEHIIKRMAPSIMKSLMDHTIPEV | posex_set/posex_self_docking_set/7FSO_DGL/7FSO_DGL_protein.pdb | posex_set/posex_self_docking_set/7FSO_DGL/7FSO_DGL_ligand_start_conf.sdf |
9BC9_A1APK | COCOc1ccc(-c2nc(CC(=O)NCC(=O)O)cs2)c(Cl)c1 | GSPAFESYESMELACPAERSGHVAVSDGRHMFVWGGYKSNQVRGLYDFYLPREELWIYNMETGRWKKINTEGDVPPSMSGSCAVCVDRVLYLFGGHHSRGNTNKFYMLDSRSTDRVLQWERIDCQGIPPSSKDKLGVWVYKNKLIFFGGYGYLPEDKVLGTFEFDETSFWNSSHPRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRYRDARMNDLHYLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGFTTDKQPLSDAWTYCISKNEWIQFNHPYTEKPRLWHTACASDEGEVIVFGGCANNLLVHHRAAHSNEILIFSVQP | posex_set/posex_self_docking_set/9BC9_A1APK/9BC9_A1APK_protein.pdb | posex_set/posex_self_docking_set/9BC9_A1APK/9BC9_A1APK_ligand_start_conf.sdf |
8FH5_XXQ | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12 | ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF | posex_set/posex_self_docking_set/8FH5_XXQ/8FH5_XXQ_protein.pdb | posex_set/posex_self_docking_set/8FH5_XXQ/8FH5_XXQ_ligand_start_conf.sdf |
8RRQ_A1H2W | Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)c1 | GPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN | posex_set/posex_self_docking_set/8RRQ_A1H2W/8RRQ_A1H2W_protein.pdb | posex_set/posex_self_docking_set/8RRQ_A1H2W/8RRQ_A1H2W_ligand_start_conf.sdf |
7TSB_K9C | CNCC#Cc1cc(C)cc(N)n1 | CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVATKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKL | posex_set/posex_self_docking_set/7TSB_K9C/7TSB_K9C_protein.pdb | posex_set/posex_self_docking_set/7TSB_K9C/7TSB_K9C_ligand_start_conf.sdf |
7XH6_JHL | CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1 | MKKGHHHHHHLVPRGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | posex_set/posex_self_docking_set/7XH6_JHL/7XH6_JHL_protein.pdb | posex_set/posex_self_docking_set/7XH6_JHL/7XH6_JHL_ligand_start_conf.sdf |
7OZ8_NGS | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O | MGSSHHHHHHSSGLVPRGSHMASQKQPHIILIMTDQQRGDAMGCMGNESLISPHLDALASEGTLFMNGYSSCPSSTPARAGLLTGQSPWHHGLLGYGKVAPKYNHEMPQMLKDAGYYTFGIGKMHWHPQRIKHGFEGTLLDESGRREDPNFISDYRLWFQIQAPGKNPDETGIGWNDHGAATYKLKESLHPTYWTGEMACQMIQNYDNGNQPLFLKVSFARPHSPYDPPQRFLDMYKDAQVPDPVIGEWCGKYAKELDPEKAAKDAPYGNFGNEYARHSKRYYYANITFIDEQIGRVLQTLKDKGMYDNSLIIFVSDHGDMMGDHYHWRKTYPYEGSTHIPYIIKWPAKAQVVPGKVDNPVELRDLLPTFFEIAGTSVPTDIDGRSLLSLAKGTETEWRKYIDLEHATCYSDDNYWCALTDGKIKYIWYFYTGEEQLFDLAKDPKELHNAVNDKKYKKLLTGMRAEMIRHLSERGEEFVKDGQLVVRKKTMLYGPNYPKEKR | posex_set/posex_self_docking_set/7OZ8_NGS/7OZ8_NGS_protein.pdb | posex_set/posex_self_docking_set/7OZ8_NGS/7OZ8_NGS_ligand_start_conf.sdf |
8YZA_GUN | Nc1nc2[nH]cnc2c(=O)[nH]1 | MTTTAQRDPVLPGTAHHPPLPDFPLSRRGDILPAEAERLRAEQPVARVRTMTGDEAWLVSSYELAKQVLEDDRFSLKDTANPGVPRQYALTIPPEVVNNMGNINSAGLRNAVMKTLSPQADRELGGWLEAQAHQLLDRLIEQGPPADLRDGFTEPYSAALHCRLLGIPTDDWRRLMSGIDVAFITSPRTFEGSAVNWYKDLGYMVDRLNADPEPTEGLLGRFAELRRSPDVSDQVSDELLATVALSLFGAGAVSTSAFLQHAIIALAQQPELADRLRAEPAVIGRAVDELLRYNLSIGDALPRIALADVRLGEVEIRAGELVLVLIEGANYDPAVFPHPERIDFDRESNPHLAFGGGQHFCPASALGRTHAEIALTALVEKLPALRLALPVEQLAWRPGFIKRLPERLPVLW | posex_set/posex_self_docking_set/8YZA_GUN/8YZA_GUN_protein.pdb | posex_set/posex_self_docking_set/8YZA_GUN/8YZA_GUN_ligand_start_conf.sdf |
8OMJ_VTM | CSc1ccc(CO[P@@](C)(=O)O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N | MGSSHHHHHHSSGLVPRGSQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV | posex_set/posex_self_docking_set/8OMJ_VTM/8OMJ_VTM_protein.pdb | posex_set/posex_self_docking_set/8OMJ_VTM/8OMJ_VTM_ligand_start_conf.sdf |
7LDY_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 | PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | posex_set/posex_self_docking_set/7LDY_DJR/7LDY_DJR_protein.pdb | posex_set/posex_self_docking_set/7LDY_DJR/7LDY_DJR_ligand_start_conf.sdf |
7Q5I_I0F | CN(C)c1ccc(/C=C(\C#N)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | posex_set/posex_self_docking_set/7Q5I_I0F/7Q5I_I0F_protein.pdb | posex_set/posex_self_docking_set/7Q5I_I0F/7Q5I_I0F_ligand_start_conf.sdf |
8RV7_A1H3E | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2cc(/C=C/CO)cc(C(=O)O)c2)[C@@H](O)[C@H]1O | GSMASSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN|GSMAGNATEVPANSTVLSFCAFAVDAAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLKNTVCTVCGMWKGYGCSCDQLREPMLQ | posex_set/posex_self_docking_set/8RV7_A1H3E/8RV7_A1H3E_protein.pdb | posex_set/posex_self_docking_set/8RV7_A1H3E/8RV7_A1H3E_ligand_start_conf.sdf |
7VLP_4WI | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=N)C[C@@H]1CCNC1=O)C2(C)C | GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ | posex_set/posex_self_docking_set/7VLP_4WI/7VLP_4WI_protein.pdb | posex_set/posex_self_docking_set/7VLP_4WI/7VLP_4WI_ligand_start_conf.sdf |
7WCF_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 | NLYFQSNAMKHCPITYEKISDQENYSQRGLHLLSPQLKNLSPLDLSADEQRQEAIARVGKMSVQGVQKKLSAKLKIKEGCFEIVDQYGQYILKPQSDIYPELPENEAITMTLAKTIGLEVPVHGLVYSKDNSLTYFIKRFDRIGHNKKLALEDFAQLSGEDRHTKYKSSMEKVIAVIEQFCTFPKIEFVKLFKLTLFNFLVGNEEMHLKNFSLITKDRKISISPAYDLLNSTIAQKNTKEELALPLKGKKNNLTKSDFLKYFAIEKLGLNQNVIDGIVQEFHQVIPKWQELIGFSFLSQEMQEKYLELLEQRCKRLNFFD | posex_set/posex_self_docking_set/7WCF_ACP/7WCF_ACP_protein.pdb | posex_set/posex_self_docking_set/7WCF_ACP/7WCF_ACP_ligand_start_conf.sdf |
8AK6_08D | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | GIDPFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVAKARGLRACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEPKEESPTRIN | posex_set/posex_self_docking_set/8AK6_08D/8AK6_08D_protein.pdb | posex_set/posex_self_docking_set/8AK6_08D/8AK6_08D_ligand_start_conf.sdf |
7QHL_D5P | NCCSc1nc(NCc2ccc(-n3cccn3)cc2)c2[nH]nc(C3CCC3)c2n1 | SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL|VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL | posex_set/posex_self_docking_set/7QHL_D5P/7QHL_D5P_protein.pdb | posex_set/posex_self_docking_set/7QHL_D5P/7QHL_D5P_ligand_start_conf.sdf |
7U9Y_M4U | COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1 | PVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | posex_set/posex_self_docking_set/7U9Y_M4U/7U9Y_M4U_protein.pdb | posex_set/posex_self_docking_set/7U9Y_M4U/7U9Y_M4U_ligand_start_conf.sdf |
7BO2_U62 | O=C(O)c1cc2c(s1)-c1ccccc1OC2 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTHHHHHH | posex_set/posex_self_docking_set/7BO2_U62/7BO2_U62_protein.pdb | posex_set/posex_self_docking_set/7BO2_U62/7BO2_U62_ligand_start_conf.sdf |
7ZZO_KZF | O=S(=O)([O-])CC[NH2+]C1CCCCC1 | MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRMLPHAPGVQMQAIPEDAVHEDSGDEDGEDPDKRISIRASDKRIACDEEFSDSEDEGEGGRRNVADHKKGAKKARIEEDKKETEDKKTDVKEEDKSKDNSGEKTDTKGTKSEQLSNPGSSGHHHHHH | posex_set/posex_self_docking_set/7ZZO_KZF/7ZZO_KZF_protein.pdb | posex_set/posex_self_docking_set/7ZZO_KZF/7ZZO_KZF_ligand_start_conf.sdf |
7HG0_A1A3P | CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1 | GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS | posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_protein.pdb | posex_set/posex_self_docking_set/7HG0_A1A3P/7HG0_A1A3P_ligand_start_conf.sdf |
8QFW_UK9 | O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 | GMARCERLRGAALRDVLGQAQGVLFDCDGVLWNGERIVPGAPELLQRLARAGKNTLFVSNNSRRARPELALRFARLGFAGLRAEQLFSSALCAARLLRQRLSGPPDASGAVFVLGGEGLRAELRAAGLRLAGDPGEDPRVRAVLVGYDEQFSFSRLTEACAHLRDPDCLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFQCITEDFSVDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSSLEEAQAYLTAGQRDLVPHYYVESIADLMEGLEE | posex_set/posex_self_docking_set/8QFW_UK9/8QFW_UK9_protein.pdb | posex_set/posex_self_docking_set/8QFW_UK9/8QFW_UK9_ligand_start_conf.sdf |
8PUP_H2I | O=C(NCc1ccc(O)cc1)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 | SGSGSGSGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER | posex_set/posex_self_docking_set/8PUP_H2I/8PUP_H2I_protein.pdb | posex_set/posex_self_docking_set/8PUP_H2I/8PUP_H2I_ligand_start_conf.sdf |
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