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 |
|---|---|---|---|---|
7ED1_COA | CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS | TDSLLSLVLPDRVASAEVYDDPPGLSPLPEEEPLIARSVAKRRNEFVTVRYCARQALGELGVGPVPILKGDKGEPCWPDGVVGSLTHCQGFRGAVVGRSTDVRSVGIDAEPHDVLPNGVLDAITLPIERAELRGLPGDLHWDRILFCAKEATYKAWYPLTHRWLGFEDAHITFEVDGSGTAGSFRSRILIDPVAEHGPPLTALDGRWSVRDGLAVTAIVLLEH | posex_set/posex_self_docking_set/7ED1_COA/7ED1_COA_protein.pdb | posex_set/posex_self_docking_set/7ED1_COA/7ED1_COA_ligand_start_conf.sdf |
8WTQ_KUO | COc1ccccc1[C@H]1OCCCN(C(=O)N2CCC(CC(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21 | MDQDSLSSSLKTCYKYLNQTSRSFAAVIQALDGEMRNAVCIFYLVLRALDTLEDDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQVLEDFPTISLEFRNLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVGIGLSRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSRYVKKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNFCAIPQVMAIATLAACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVKAIIYQYMEEIYHRIPDSDPSSSKTRQIISTIRTQN | posex_set/posex_self_docking_set/8WTQ_KUO/8WTQ_KUO_protein.pdb | posex_set/posex_self_docking_set/8WTQ_KUO/8WTQ_KUO_ligand_start_conf.sdf |
8OI9_PIN | O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1 | MSIKCALDCDPGHDDLAMIMLAVYSPKLDVQYISTTHGNQTVNKTYQNARRTLNLIKRADKIPVYRGYSKPLTRESVACPEIHGESGLGGVDWSEIDRTMPRNPALDILGYKDESELRPDDFFKHLHRLVSAAEDKFDIISTGSETNIAQYLLAYPEDAKKIRMTTMAGNFMIVGNIMPFAEFNVLIDPEAISNILQSGVDYTFAAPLDITHTVLVTEKVINDIKAATEPYSPKFTEMIIKLLFFFKDTYRDVFGFIDPPLHDPVAAFHLIAPEWFEHVRCHVDIETKGEYTYGCCCTNLILKKKDPTKIVKPDNATVCLKLKEGGHDAFWNQMITVWGEIAKEIGK | posex_set/posex_self_docking_set/8OI9_PIN/8OI9_PIN_protein.pdb | posex_set/posex_self_docking_set/8OI9_PIN/8OI9_PIN_ligand_start_conf.sdf |
8AO6_N9F | CC(=O)NCc1ccc2[nH]ncc2c1 | MAHHHHHHMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS | posex_set/posex_self_docking_set/8AO6_N9F/8AO6_N9F_protein.pdb | posex_set/posex_self_docking_set/8AO6_N9F/8AO6_N9F_ligand_start_conf.sdf |
7SS6_BKB | O=C(CCCCNC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)cc(C(F)(F)F)c4)CC3)ccc21)NO | MATLFIADLHLQTEEPAITAGFLRFLQGEARQADALYILGDLFEAWIGDDDPNPLHQQIASAIKAVVDAGVPCYFIHGNRDFLVGQRFARQSGMILLAEEERLDLYGREVLIMHGDTLCTDDQGYLAFRAKVHTPWIQRLFLALPLFIRHRIAARMRADSKAANSSKSMEIMDVNPQAVVDAMERHHVQWLIHGHTHRPAVHELQANGQPAWRVVLGAWHSEGSMVKVTPDDVELIHFPFLEENLYFQSHHHHHHHHHH | posex_set/posex_self_docking_set/7SS6_BKB/7SS6_BKB_protein.pdb | posex_set/posex_self_docking_set/7SS6_BKB/7SS6_BKB_ligand_start_conf.sdf |
7MWN_WI5 | Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 | MSSSPAVKGLTDEEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPERYQHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSFRVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDTKMAIDTVVKLNLQKLGVAATSAPMHDDE|RSVYELDSIPLWGTVSIQGNASEMEAAFAVVPHFLKLPIKMLMGDHEGMSPSLTHLTGHFFGVYDGHGGSKVADYCRDRLHEALAEEIERIKDELSKRNTGEGRQVQWKKVFTNCFLTVDGEIEGKIGRAVVGSSDKVLEAVASETVGSTAVVALVCSSHIVVANCGDSRAVLFRGKEAIPLSVDHKPDREDEYARIEAAGGKVIQWQGARVFGVLAMSRSIGDRYLKPYVIPEPEVTFMPRSEEDECLILASDGLWDVMSNQEVCEIARRRILMWHKKNGAPPLAERGKGIDPACQAAADYLSKLALQKGSKDNISIIVIDLKAQRKFKTRT | posex_set/posex_self_docking_set/7MWN_WI5/7MWN_WI5_protein.pdb | posex_set/posex_self_docking_set/7MWN_WI5/7MWN_WI5_ligand_start_conf.sdf |
8JM3_FQ6 | O=Cc1ccc2c(c1)COCO2 | IDHHHHHHLANTSAHDFSYLKFVYNATDTSLEGSYDYIVIGGGTSGCPLAATLSEKYKVLLLERGTIATEYPNTLTADGFAYNLQQQDDGKTPVERFVSEDGIDNVRARILGGTTIINAGVYARANISFYSQTGIEWDLDLVNKTYEWVEDAIVVKPNNQSWQSVIGEGFLEAGILPDNGFSLDHEAGTRLTGSTFDNNGTRHAADELLNKGDPNNLLVAVQASVEKILFSSNTSNLSAIGVIYTDSDGNSHQAFVRGNGEVIVSAGTIGTPQLLLLSGVGPESYLSSLNITVVQPNPYVGQFVYDNPRNFINILPPNPIEASVVTVLGIRSDYYQVSASSLPFSTPPFSLFPTTSYPLPNSTFAHIVSQVPGPLSHGSVTLNSSSDVRIAPNIKFNYYSNSTDLANCVSGMKKLGDLLRTKALEPYKARDVLGIDGFNYLGVPLPENQTDDASFETFCLDNVASYWHYHGGSLVGKVLDDSFRVMGIKALRVVDASTFPYEPNSHPQGFYLMLGRYVGLQILQERSIRLEAIHNIQESM | posex_set/posex_self_docking_set/8JM3_FQ6/8JM3_FQ6_protein.pdb | posex_set/posex_self_docking_set/8JM3_FQ6/8JM3_FQ6_ligand_start_conf.sdf |
8GEZ_ZMB | COC(=O)[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O | MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS | posex_set/posex_self_docking_set/8GEZ_ZMB/8GEZ_ZMB_protein.pdb | posex_set/posex_self_docking_set/8GEZ_ZMB/8GEZ_ZMB_ligand_start_conf.sdf |
7ZSF_45D | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O | MGSSHHHHHHMPFTIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTLTIAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWSPNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQITVLRNAVVDMGFTAGKDGKRIAEPVVPPQDTASRTKVSIEGVTNATVLNYMDNLNANDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVTEPAEDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLASPKELLNFAR | posex_set/posex_self_docking_set/7ZSF_45D/7ZSF_45D_protein.pdb | posex_set/posex_self_docking_set/7ZSF_45D/7ZSF_45D_ligand_start_conf.sdf |
7F21_FMN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | EYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTNRDYPFGMPIVQRYLRGTAEGMYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEYEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY | posex_set/posex_self_docking_set/7F21_FMN/7F21_FMN_protein.pdb | posex_set/posex_self_docking_set/7F21_FMN/7F21_FMN_ligand_start_conf.sdf |
7TBU_S3P | O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1 | TDEVLVHPFTNPPKENIIVPPGSKSISNRALILAALGNGTVRVKNLLHSDDTKHMLDAVASLKGAEISTEDNGETIVVKGNGGNLVTSGEELYLGNAGTASRFLTTVASLVGKSQASDDVILTGNARMQERPIGPLVDALRSNGSEIEYLNKQGSLPLKISAGNGLKGGRIELAATISSQYVSSILMCAPYAKEPVTLALVGGKPISQLYIDMTCAMMKSFGIEVTKSTTEEYTYHIPKGTYKNPSEYVIESDASSATYPLAFAAMTGTSCTIPNIGSSSLQGDAKFAVDVLKPMGCKVEQTTTSTTVTGPPRGHLKPLPHVDMEPMTDAFLTASVVAAVAKGGSSTSITGIANQRVKECNRIEAMVTELAKFGVPANELPDGIEIHGIDIEDLKTPEISKRGVSSYDDHRVAMSFSLLAGLCKEPVLILERSTTGKTWPGWWDILHSKFKIELDGYE | posex_set/posex_self_docking_set/7TBU_S3P/7TBU_S3P_protein.pdb | posex_set/posex_self_docking_set/7TBU_S3P/7TBU_S3P_ligand_start_conf.sdf |
7Q8Y_9IV | Clc1ccccc1Oc1ccc(Nc2ncnc3[nH]ccc23)cc1 | SMSGGGEQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK | posex_set/posex_self_docking_set/7Q8Y_9IV/7Q8Y_9IV_protein.pdb | posex_set/posex_self_docking_set/7Q8Y_9IV/7Q8Y_9IV_ligand_start_conf.sdf |
8SLG_G5A | NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | MAHHHHHHMGTLEAQTQGPGSMASIIDTVANLAKRRGFVYQSGEIYGGTRSAWDYGPLGVELKENIKRQWWKSMVTAREDVVGIDTSIILPREVWVASGHVDVFHDPLVECLNCHRRHRQDHLQEALAGKKGLDNPDDVPMDEVVCPDCGTKGRWTEPREFNMMLKTYLGPIESDEGLHYLRPETAQGIFTNFANVVTTARKKPPFGIAQTGKSFRNEITPGNFIFRTREFEQMEMEFFVEPSTAKEWHQYWIDTRLQWYVDLGIDRDNLRLYEHPPEKLSHYAERTVDIEYKYGFAGDPWGELEGIANRTDFDLSTHSKHSGVDLSYYDQATDTRYVPYVIEPAAGLTRSLMAFLIDAYSEDEAPNAKGGVDKRTVLRFDPRLAPVKVAVLPLSRHADLSPKARDLAAELRQHWNVEFDDAGAIGRRYRRQDEVGTPYCVTVDFDSLEDNAVTVRERDSMAQERISIDQVTDYLAVRLKGC | posex_set/posex_self_docking_set/8SLG_G5A/8SLG_G5A_protein.pdb | posex_set/posex_self_docking_set/8SLG_G5A/8SLG_G5A_ligand_start_conf.sdf |
7F51_BA7 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H]2O)[C@@H](O)[C@H]1O | TEMSVRKIAAHMKSNPNAKVIFMVGAGISTSCGIPDFRSPGTGLYHNLARLKLPYPEAVFDVDFFQSDPLPFYTLAKELYPGNFRPSKFHYLLKLFQDKDVLKRVYTQNIDTLERQAGVKDDLIIEAHGSFAHCHCIGCGKVYPPQVFKSKLAEHPIKDFVKCDVCGELVKPAIVFFGEDLPDSFSETWLNDSEWLREKITTSGKHPQQPLVIVVGTSLAVYPFASLPEEIPRKVKRVLCNLETVGDFKANKRPTDLIVHQYSDEFAEQLVEELGWQEDFEKILTAQ | posex_set/posex_self_docking_set/7F51_BA7/7F51_BA7_protein.pdb | posex_set/posex_self_docking_set/7F51_BA7/7F51_BA7_ligand_start_conf.sdf |
9BCA_A1APS | O=C(O)CNC(=O)Cc1csc(-c2ccc3ccccc3c2)n1 | GSGPAFESYESMELACPAERSGHVAVSDGRHMFVWGGYKSNQVRGLYDFYLPREELWIYNMETGRWKKINTEGDVPPSMSGSCAVCVDRVLYLFGGHHSRGNTNKFYMLDSRSTDRVLQWERIDCQGIPPSSKDKLGVWVYKNKLIFFGGYGYLPEDKVLGTFEFDETSFWNSSHPRGWNDHVHILDTETFTWSQPITTGKAPSPRAAHACATVGNRGFVFGGRYRDARMNDLHYLNLDTWEWNELIPQGICPVGRSWHSLTPVSSDHLFLFGGFTTDKQPLSDAWTYCISKNEWIQFNHPYTEKPRLWHTACASDEGEVIVFGGCANNLLVHHRAAHSNEILIFSVQP | posex_set/posex_self_docking_set/9BCA_A1APS/9BCA_A1APS_protein.pdb | posex_set/posex_self_docking_set/9BCA_A1APS/9BCA_A1APS_ligand_start_conf.sdf |
7S3X_H4B | C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1 | CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRKPEDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWKG | posex_set/posex_self_docking_set/7S3X_H4B/7S3X_H4B_protein.pdb | posex_set/posex_self_docking_set/7S3X_H4B/7S3X_H4B_ligand_start_conf.sdf |
8K62_IAU | O=C(O)c1cnn(-c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2)c1 | MGKMAAAVGSVATLATEPGEDAFRKLFRFYRQSRPGTADLEGVIDFSAAHAARGKGPGAQKVIKSQLNVSSVSEQNAYRAGLQPVSKWQAYGLKGYPGFIFIPNPFLPGYQWHWVKQCLKLYSQKPNVCNLDKHMSKEETQDLWEQSKEFLRYKEATKRRPRSLLEKLRWVTVGYHYNWDSKKYSADHYTPFPSDLGFLSEQVAAACGFEDFRAEAGILNYYRLDSTLGIHVDRSELDHSKPLLSFSFGQSAIFLLGGLQRDEAPTAMFMHSGDIMIMSGFSRLLNHAVPRVLPNPEGEGLPHCLEAPLPAVLPRDSMVEPCSMEDWQVCASYLKTARVNMTVRQVLATDQNFPLEPIEDEKRDISTEGFCHLDDQNSEVKRARINPDS | posex_set/posex_self_docking_set/8K62_IAU/8K62_IAU_protein.pdb | posex_set/posex_self_docking_set/8K62_IAU/8K62_IAU_ligand_start_conf.sdf |
8JDB_UIT | CCCCCC[C@@H](O)C(=O)O | WSHPQFEKGSQGGLSQDFVEALKAVVGSPHVSTASAVREQHGHDESMHRCQPPDAVVWPQNVDQVSRVASLCYNQGVPIIPFGTGTGVEGGVCAVQGGVCINLTHMDQITELNTEDFSVVVEPGVTRKALNTHLRDSGLWFPVDPGADASLCGMAATGASGTNAVRYGTMRDNVINLEVVLPDGRLLHTAGRGRHYRKSAAGYNLTGLFVGSEGTLGIITSTTLRLHPAPEATVAATCAFPSVQAAVDSTVQILQAAVPVARIEFLDDVMMDACNRHSKLNCPVAPTLFLEFHGSQQTLAEQLQRTEAITQDNGGSHFSWAKEAEKRNELWAARHNAWYAALALSPGSKAYSTDVCVPISRLPEILVETKEEIKASKLTGAIVGHVGDGNFACILLVDPDDAEEQRRVKAFAENLGRRALALGGTCTGEHGIGLGKRQLLQEEVGPVGVETMRQLKNTLDPRGLMNPGKVL | posex_set/posex_self_docking_set/8JDB_UIT/8JDB_UIT_protein.pdb | posex_set/posex_self_docking_set/8JDB_UIT/8JDB_UIT_ligand_start_conf.sdf |
7V36_5P0 | C[C@@H](CCO)[C@@H]1NC(=O)/C(=C/[C@@](C)(O)CO)NC1=O | MTDHARGTLPEIRRGRIYRDVYHKRVDEEPVDRTADLERARLGDDGLDFQDDAAQARAFAQGVFLLEIPEWLDLSAGDRFARQFFQGTGVEPYGKYRDLSSEHFGDELLGYHSRVDQLEQFLLERRFWGEVYPSEIATLGEHLTLLSHRVLRSVLASAGIPEEDWHRASGGCSETNGSYHLTFNHYRSAHQDIGLSSHKDDGFITVLRTTAQGLEVNRDDVWEKVPVDPACFVVNFGLSMEILTSACVTPLSAIMHRVSHQNFDRSSFGHFSSSRCLPGADDGIYRYLPSAGLERVCGSRELIEENDHEIYMGTEGQGLEHHHHHHHH | posex_set/posex_self_docking_set/7V36_5P0/7V36_5P0_protein.pdb | posex_set/posex_self_docking_set/7V36_5P0/7V36_5P0_ligand_start_conf.sdf |
8UV0_XKU | CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1 | ENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | posex_set/posex_self_docking_set/8UV0_XKU/8UV0_XKU_protein.pdb | posex_set/posex_self_docking_set/8UV0_XKU/8UV0_XKU_ligand_start_conf.sdf |
8OUA_W0Z | COc1c(N)c(F)cc(C(=O)N[C@H]2CCC(=O)NC2=O)c1F | ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA|GASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA | posex_set/posex_self_docking_set/8OUA_W0Z/8OUA_W0Z_protein.pdb | posex_set/posex_self_docking_set/8OUA_W0Z/8OUA_W0Z_ligand_start_conf.sdf |
8BFM_QI6 | Nc1nn2nccc2c2ccccc12 | MARENGESSSSWKKQAEDIKKIFEFKETLGTGAFSEVVLAEEKATGKLFAVKCIPKKALKGKESSIENEIAVLRKIKHENIVALEDIYESPNHLYLVMQLVSGGELFDRIVEKGFYTEKDASTLIRQVLDAVYYLHRMGIVHRDLKPENLLYYSQDEESKIMISDFGLSKMEGKGDVMSTACGTPGYVAPEVLAQKPYSKAVDCWSIGVIAYILLCGYPPFYDENDSKLFEQILKAEYEFDSPYWDDISDSAKDFIRNLMEKDPNKRYTCEQAARHPWIAGDTALNKNIHESVSAQIRKNFAKSKWRQAFNATAVVRHMRKLHLGSSLDSSNASVSSSLSLASQKDCLAPSTLCSFISSSSGVSGVGAERRPRPTTVTAVHSGSK | posex_set/posex_self_docking_set/8BFM_QI6/8BFM_QI6_protein.pdb | posex_set/posex_self_docking_set/8BFM_QI6/8BFM_QI6_ligand_start_conf.sdf |
7FHB_GPP | CC(C)=CCC/C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O | GPMSEAADVERVYAAMEEAAGLLGVACARDKIYPLLSTFQDTLVEGGSVVVFSMASGRHSTELDFSISVPTSHGDPYATVVEKGLFPATGHPVDDLLADTQKHLPVSMFAIDGEVTGGFKKTYAFFPTDNMPGVAELSAIPSMPPAVAENAELFARYGLDKVQMTSMDYKKRQVNLYFSELSAQTLEAESVLALVRELGLHVPNELGLKFCKRSFSVYPTLNWETGKIDRLCFAVISNDPTLVPSSDEGDIEKFHNYATKAPYAYVGEKRTLVYGLTLSPKEEYYKLGAYYHITDVQRGLLKAFDSLED | posex_set/posex_self_docking_set/7FHB_GPP/7FHB_GPP_protein.pdb | posex_set/posex_self_docking_set/7FHB_GPP/7FHB_GPP_ligand_start_conf.sdf |
8TCE_HWF | O=C(O)[C@@H](Cc1ccccc1)[C@H]1CCNC1 | APTENSTGVQDCYRGDGQSYRGTLSTTITGRTCQSWSSMTPHWHRRIPLYYPNAGLTRNYCRNPDAEIRPWCYTMDPSVRWEYCNLTRCPVTES | posex_set/posex_self_docking_set/8TCE_HWF/8TCE_HWF_protein.pdb | posex_set/posex_self_docking_set/8TCE_HWF/8TCE_HWF_ligand_start_conf.sdf |
7ENZ_LDR | O=c1[nH]c2ccccc2c2ccccc12 | AAHGSNPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | posex_set/posex_self_docking_set/7ENZ_LDR/7ENZ_LDR_protein.pdb | posex_set/posex_self_docking_set/7ENZ_LDR/7ENZ_LDR_ligand_start_conf.sdf |
8BJH_LAB | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | DEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDEAGPSIVHRKCF|GPGSQEATPNQDGSHKTYQSRDLVLEPIQHPKSIELGMPEVDQSVLAEVAERENVIIGVRPVDEKSKSLIASKMYSSMGLFVKAISSDWGPMSGFIPVDQSFAKASARRDLEKFNEYAEQSILSGNAVSANLYLNQVRIEELVSKYESLTPLELDVDSGMYKTTATNGDQTIPFFLNKVTVDDKELWQVHYLREGELAPFKVIGDPVSKQPMTADYDLLTVMYTYGDLGPQDKVKQPLTWEQWKESVTYEDLSPKYKARYDNQALYEKQDGASLGMVSDRLKELKDVINTSLGRTDGLEMVHHGADDANPYAVMADNFPATFFVPKHFFDDDGLGEGKGSIQTYFNVNEQGAVVIQNPQEFSNFQQVAINASYRASLNDKWNSGLDSPLFTTKRKLSHDYLDARDEVAKKLGLTESSKLNGLGERQTMSPAQNSDVNTWARVDVSPPPPPGGAGWNAYIDNLMADGTCQDAAIVGYKDSPSVWAAVPGKTFVNITPAEVGVLVGKDRSSFYVNGLTLGGQKCSVIRDSLLQDGEFSMDLRTKSTGGAPTFNVTVTKTDKTLVLLMGKEGVHGGLINKKCYEMASHLRRSQY | posex_set/posex_self_docking_set/8BJH_LAB/8BJH_LAB_protein.pdb | posex_set/posex_self_docking_set/8BJH_LAB/8BJH_LAB_ligand_start_conf.sdf |
8I52_OR6 | C=C(C(=O)O)[C@H](CCCC)C(=O)O | SPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE | posex_set/posex_self_docking_set/8I52_OR6/8I52_OR6_protein.pdb | posex_set/posex_self_docking_set/8I52_OR6/8I52_OR6_ligand_start_conf.sdf |
7T1D_E7K | Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(-n5cccn5)cc4)s2)CC3)c(C)n1 | ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQSDPFLGMIMGLGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQS | posex_set/posex_self_docking_set/7T1D_E7K/7T1D_E7K_protein.pdb | posex_set/posex_self_docking_set/7T1D_E7K/7T1D_E7K_ligand_start_conf.sdf |
7VB8_STL | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | MGSYDSSSSSSNDSSARNEEDESCMFALKLLGGFAVPFTIKAVIELGVMDQLLTAERAMSAEELVAAAVAAQLPRPEVACTMVDRLLRFLASHSVVRCTTEVVVGTDDATTTTCCRRSYAASPVCKWFARNGVEDSVLPLGMMILNKTFLDSWQNITDAVLEGAAPFEKTYGMPMFEYLSTNGPLNTVFHEAMANHSMIITKKLLKFFRGFEGLDVLVDVGGGNGTTLQMIRGQYKNMRGINYDLPHVIAQAAPVEGVEHVGGSMFDNIPRGNAVLLKWILHDWDDKACIKILKNCYTALHVRGKVIVLEYVVPDEPEPTLAAQGAFELDLTMLVTFGSGKERTQREFSELAMEAGFSREFKATYIFANVWALEFTK | posex_set/posex_self_docking_set/7VB8_STL/7VB8_STL_protein.pdb | posex_set/posex_self_docking_set/7VB8_STL/7VB8_STL_ligand_start_conf.sdf |
7KDX_5AD | C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | MSAELASRGRKVYFVGLNEYPFLPLVAGLLRTYAEQDERIAAAYDFQEPVFLVAPVQEMADGIVEPDVLALSCYVWNFRRQMKVAKLVKERYPNVLVVAGGPHVPDRPGNFFEKHPYVDVLAHGEGEVAFRELLATRLSDHPDYTAVPGVSVRRGTEAVVGPKAKRLPRLIDTPSPYLLGVMDGAVATCRERGLRFYALWETNRGCPYSCSFCDWGSATMSTLRKFEDERLQDEIEWFARHDVEDLFICDANFGIMPRDLEIAHALAEARGELGAPRQVRVNFAKNSNDRVFDISKTWHDADLLMGTTLSMQSTDMDVLEAIDRKNIGLDNYRKLQQRYAAENIHTYTELILGLPMETARSFRDGIGSLLEAGNHEDLRVYELGILPNAPLNTPEKIEQYGLRTVPKRMYVERPGTPDDEAETFEMVMETNAMPRDAWVESFSFIQAVQFLHNGCYTRYLSIFLRQEHGIGYTRFYEGLQDYFTGRPDTVLGALYLRMRSLYHDYIDMPALPLANLVASQPDMAADLAPYGRRRGWTIDNWGWLRIATDFDRFHTELREYLATLGLDPAGDARLEDVLRFQQDVMLRPDYSPELGKSAEYAHDWPGYFAGGLLRPRRVRVAYGDQSFGANGRYRPVPGDLKAFTMAAIGTSYPVSRMGHFCHRFESAEVTSLAEPVVSEQW | posex_set/posex_self_docking_set/7KDX_5AD/7KDX_5AD_protein.pdb | posex_set/posex_self_docking_set/7KDX_5AD/7KDX_5AD_ligand_start_conf.sdf |
7YSX_JU3 | CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O | MGSSHHHHHHSSGLVPRGSHMTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQS | posex_set/posex_self_docking_set/7YSX_JU3/7YSX_JU3_protein.pdb | posex_set/posex_self_docking_set/7YSX_JU3/7YSX_JU3_ligand_start_conf.sdf |
7UJ7_NYU | CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1 | HHHHHHENLYFQSMLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHRLHAPTS | posex_set/posex_self_docking_set/7UJ7_NYU/7UJ7_NYU_protein.pdb | posex_set/posex_self_docking_set/7UJ7_NYU/7UJ7_NYU_ligand_start_conf.sdf |
8K2M_GNL | CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1 | GPGLIRWSQVDEEGDTIMLEELPDFETRCLSSLSKVFADAELHDLPVNTGSAMWKEVFSFQVAYRSPQLIKSLKISAESELEPYLAIRAVGLSPSELPVFPNPDEGYIRTAPGLYPDPLYPLADGVHAVPNQWRSVWVTVSLPSMSEFIPAADIGAESVSFPIDLCFEDGKGNHLGAEKFALEIIFQELPEQTLLHTEWFHSDCIATQYKVEVFSEAHWKLIESYVHNAVNHGVNMLLTPLFTPPLDTYVGGERPTVQLIDVEITGVNEYRFKFDRLERWVEMCQRLGIQFIEFSHLFTQWGAKYAPKIIAKKDGEEKRIFGWDTEASGESYSLFLDQFLPQLVHFIRNHHLDDKVFFHVSDEPGMKHAESYRQASDILNKHLAGFSILDALSDYDFYEKGLVQIPVPSNDQIEPFIEHGVEPLWTYYCCGQDHHVSNRFFSLSSPRNRVLGAQLYKFGVQGFLHWGFNFWYSQYSKKVIDPFKVTDADCAFPSGDPFVVYPGADGPLDSIRWEVFREGLQDLRALKLLEALAGREKTLALLEQNLREELTFKSFPDDIEWLLSTREKINRAIKDAYRADR | posex_set/posex_self_docking_set/8K2M_GNL/8K2M_GNL_protein.pdb | posex_set/posex_self_docking_set/8K2M_GNL/8K2M_GNL_ligand_start_conf.sdf |
8FLV_ZB9 | CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1 | GPLGSKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | posex_set/posex_self_docking_set/8FLV_ZB9/8FLV_ZB9_protein.pdb | posex_set/posex_self_docking_set/8FLV_ZB9/8FLV_ZB9_ligand_start_conf.sdf |
8C1F_T5L | O=C(O)[C@@H]1CCCC[C@H]1C(=O)O | MGRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | posex_set/posex_self_docking_set/8C1F_T5L/8C1F_T5L_protein.pdb | posex_set/posex_self_docking_set/8C1F_T5L/8C1F_T5L_ligand_start_conf.sdf |
7V1C_SFG | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | MTLGDLWKRRLNNCTKEEFFAYRRTGILETERDKARELLRKGETNMGLAVSRGTAKLAWLEERGYVNLKGEVVDLGCGRGGWSYYAASRPAVMGVKAYTIGGKGHEAPKMVTSLGWNLIKFRAGMDVFTMQPHRADTVMCDIGESSPDAAIEGERTRKVILLMEQWKNRNPSASCVFKVLAPYRPEVIEALHRFQLQWGGGLVRTPFSRNSTHEMYYSTAISGNIVNSVNVQSRKLLARFGDQRGPIRVPEMDLGVGTRHHHHHH | posex_set/posex_self_docking_set/7V1C_SFG/7V1C_SFG_protein.pdb | posex_set/posex_self_docking_set/7V1C_SFG/7V1C_SFG_ligand_start_conf.sdf |
7YBA_IO9 | O=C(O)C(=O)C[C@@H](O)C(=O)O | KPKLLNKFDKTIKAELDAAEKLRKRGKIEEAVNAFKELVRKYPQSPRARYGKAQCEDDLAEKRRSNEVLRGAIETYQEVASLPDVPADLLKLSLKRRSDRQQFLGHMRGSLLTLQRLVQLFPNDTSLKNDLGVGYLLIGDNDNAKKVYEEVLSVTPNDGFAKVHYGFILKAQNKIAESIPYLKEGIESGDPGTDDGRFYFHLGDAMQRVGNKEAYKWYELGHKRGHFASVWQRSLYNVNGLKAQPWWTPKETGYTELVKSLERNWKLIRDEGLAVMDKAKGLFLPEDENLREKGDWSQFTLWQQGRRNENACKGAPKTCTLLEKFPETTGCRRGQIKYSIMHPGTHVWPHTGPTNCRLRMHLGLVIPKEGCKIRCANETKTWEEGKVLIFDDSFEHEVWQDASSFRLIFIVDVWHPELTPQQRRSLPAI | posex_set/posex_self_docking_set/7YBA_IO9/7YBA_IO9_protein.pdb | posex_set/posex_self_docking_set/7YBA_IO9/7YBA_IO9_ligand_start_conf.sdf |
8SWS_IM5 | Nc1nc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1 | SMSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGEGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLRSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI | posex_set/posex_self_docking_set/8SWS_IM5/8SWS_IM5_protein.pdb | posex_set/posex_self_docking_set/8SWS_IM5/8SWS_IM5_ligand_start_conf.sdf |
8C0G_SRC | CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | ASQAWQPGVAMPNLYKMQRMLLEKCDLQNYGENAVIPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPRTKHVTKENDSKEGFFTYLCGFIKQKLALGGSIAVKITEHSWNADLYKLMGHFSWWTAFVTNVNASSSEAFLIGANYLGKPKEQIDGYTMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKENQINDMIYSLLEKGRLIIRENNRVVVSS|NSTVLSFCAFAVDPAKAYKDYLASGGQPITNCVKMLCTHTGTGQAITVTPEANMDQESFGGASCCLYCRCHIDHPNPKGFCDLKGKYVQIPTTCANDPVGFTLRNTVCTVCGMWKGYGCSCD | posex_set/posex_self_docking_set/8C0G_SRC/8C0G_SRC_protein.pdb | posex_set/posex_self_docking_set/8C0G_SRC/8C0G_SRC_ligand_start_conf.sdf |
8BMV_URC | O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1 | MGSSHHHHHHSSGLVPRGSHMLNRLTDRYLVDTALPASIEAIRNDIERMLGQPLVAAADIAGNTLLRDWLAAGEDPAQAPQFIEYLTAAKQRNHAFTTLFASTETGHYYNENGLDRTLSRSNPKDKWFYGYIDSGAERFINIDIDGATGELALFIDYRVEKEGKLVGVAGMGLRMTELSKLIHDFSFGEHGKVFLVRNDGLIQVHPDAAFSGKRQLAEQLGADAAKGVMTGGESLRSSRFSRDGERYLALGLPLRDLNWTLVAEVPESEIYAQMHQ | posex_set/posex_self_docking_set/8BMV_URC/8BMV_URC_protein.pdb | posex_set/posex_self_docking_set/8BMV_URC/8BMV_URC_ligand_start_conf.sdf |
7VWT_AO6 | CC1=C(C[C@@H](C)O)c2[nH]c3ccccc3c2C(=O)C1=O | GPSTVQELDLAGITDSGLRADYIASSQLFRKIGRGRFLGRYMMHPAKRPYFDTFFSFVCYIDDLADDINLSVDVRARRLDEWQRTYLAIAKGEDEHPLSLSEQTDAALARALVHTLRTWDLPYLRVPEFVDGHRKALTTYEYADQEELDDFLETVTLLPAIWINQIFEPISEDAEELCRHTITAFQLLDFIWDLREDLDLGRLYLPLDHLARFGLTRADLDRQIGSGYISDALRELIQFEIDIAREHMNAGRSWPQTLHPTARIFMETDIQTHDSMFPEMIKDDYAFFKSPLDFVSGRMIPRTAKAIARARKANQQATRAGYRIRPPYRGTEA | posex_set/posex_self_docking_set/7VWT_AO6/7VWT_AO6_protein.pdb | posex_set/posex_self_docking_set/7VWT_AO6/7VWT_AO6_ligand_start_conf.sdf |
7SUF_BVI | Cc1c(Nc2ncc3cccc(C4CC4)c3n2)cnn1C1CCOCC1 | MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH | posex_set/posex_self_docking_set/7SUF_BVI/7SUF_BVI_protein.pdb | posex_set/posex_self_docking_set/7SUF_BVI/7SUF_BVI_ligand_start_conf.sdf |
7AYY_SEQ | c1ccc2c(NC3CCCCC3)nc(C3CC3)nc2c1 | MGSSHHHHHHSSGLVPRGSHMGHRTLASTPALWASIPCPRSELRLDLVLPSGQSFRWREQSPAHWSGVLADQVWTLTQTEEQLHCTVYRGDKSQASRPTPDELEAVRKYFQLDVTLAQLYHHWGSVDSHFQEVAQKFQGVRLLRQDPIECLFSFICSSNNNIARITGMVERLCQAFGPRLIQLDDVTYHGFPSLQALAGPEVEAHLRKLGLGYRARYVSASARAILEEQGGLAWLQQLRESSYEEAHKALCILPGVGTKVADCICLMALDKPQAVPVDVHMWHIAQRDYSWHPTTSQAKGPSPQTNKELGNFFRSLWGPYAGWAQAVLFSADLRQSR | posex_set/posex_self_docking_set/7AYY_SEQ/7AYY_SEQ_protein.pdb | posex_set/posex_self_docking_set/7AYY_SEQ/7AYY_SEQ_ligand_start_conf.sdf |
8U2R_WTA | CCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | MAHHHHHHMSDNPHSLHPLSSDSTSQALHSSTKPPATPHEGEFHSVRDSNVVEPTEANGKKSHVGPHLGSRMRIYEYSIEHNDAFWAEIARRDFYWKTTWPDDQHVKSYNFDKSKGPIFVKWFEGAVTNVCYNALDRHLPAHKDRVCFYFEGNDPSVTEAVTYGSMYTRVVELANVLKYQYGIAKGDRVGLYLPMIPFAAVAMLACARIGAVITVIFGGFSAQALSSRLKDAQTKLLITADASARGTKPIPLKDVADEALKECEEEGMSIACLVAENMNRQSCKMKEGRDTWYGDALARLTPEQHEECPVEWMDAEDVLFLLYTSGSTGKPKAIVHTTAGYMVYASTTFMYSFDYHMDDVYFCTADIGWITGHSYVVYGPMIHCATSVLFEGVPNYPDYSRWWQLVEKYKVSILYTAPTAIRSLMQAGDDYVKVGNRSTLRVLGSVGEPINVEAWKWLRDVGGEGHCDVSDTWWQTETGGHMITPMPGCTPMKPGSATLPFFGVQPVILDPMKLHEKQGPAEGLLAIRAPWPGMARTIYGDHARFEKTYFGVDGYYMTGDGARRDSDGYYWITGRVDDVLNVSGHRIGTSEIEDAVNTHPAVVESAVVGFPHNIKGEGIYVFLTFRQGTEVTPELLAAVKATVRKVIGPLATPDVMQVARVGLPKTRSGKIVRRILRKVSAGQYTELGDTSTLANPDVVEDLIAEHQRLCSQN | posex_set/posex_self_docking_set/8U2R_WTA/8U2R_WTA_protein.pdb | posex_set/posex_self_docking_set/8U2R_WTA/8U2R_WTA_ligand_start_conf.sdf |
7WUX_6OI | N[C@@H](CC[C@H](O)[C@@H](N)COS(=O)(=O)O)C(=O)O | MASWSHPQFEKGGTHVAETSAPTRSEPDTRVLTLPGTASAPEFRLIDIDGLLNNRATTDVRDLGSGRLNAWGNSFPAAELPAPGSLITVAGIPFTWANAHARGDNIRCEGQVVDIPPGQYDWIYLLAASERRSEDTIWAHYDDGHADPLRVGISDFLDGTPAFGELSAFRTSRMHYPHHVQEGLPTTMWLTRVGMPRHGVARSLRLPRSVAMHVFALTLRTAAAVRLAEGATT|MGSSHHHHHHSQDPNSTTTAPPVELWTRDLGSCLHGTLATALIRDGHDPVTVLGAPWEFRRRPGAWSSEEYFFFAEPDSLAGRLALYHPFESTWHRSDGDGVDDLREALAAGVLPIAAVDNFHLPFRPAFHDVHAAHLLVVYRITETEVYVSDAQPPAFQGAIPLADFLASWGSLNPPDDADVFFSASPSGRRWLRTRMTGPVPEPDRHWVGRVIRENVARYRQEPPADTQTGLPGLRRYLDELCALTPGTNAASEALSELYVISWNIQAQSGLHAEFLRAHSVKWRIPELAEAAAGVDAVAHGWTGVRMTGAHSRVWQRHRPAELRGHATALVRRLEAALDLLELAADAVS | posex_set/posex_self_docking_set/7WUX_6OI/7WUX_6OI_protein.pdb | posex_set/posex_self_docking_set/7WUX_6OI/7WUX_6OI_ligand_start_conf.sdf |
7FQ1_FOL | Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 | MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR | posex_set/posex_self_docking_set/7FQ1_FOL/7FQ1_FOL_protein.pdb | posex_set/posex_self_docking_set/7FQ1_FOL/7FQ1_FOL_ligand_start_conf.sdf |
8FP1_XXF | CN1CCC2(CC1)CN(c1ncnc3[nH]c(Cl)c(-c4cccc(C#N)c4)c13)CCO2 | GSKESSKEGNGIGVNSSNRLGIDNFEFIRVLGKGSFGKVMLARVKETGDLYAVKVLKKDVILQDDDVECTMTEKRILSLARNHPFLTQLFCCFQTPDRLFFVMEFVNGGDLMFHIQKSRRFDEARARFYAAEIISALMFLHDKGIIYRDLKLDNVLLDHEGHCKLADFGMCKEGICNGVTTATFCGTPDYIAPEILQEMLYGPAVDWWAMGVLLYEMLCGHAPFEAENEDDLFEAILNDEVVYPTWLHEDATGILKSFMTKNPTMRLGSLTQGGEHAILRHPFFKEIDWAQLNHRQIEPPFRPRIKSREDVSNFDPDFIKEEPVLTPIDEGHLPMINQDEFRNFEYVSPELQP | posex_set/posex_self_docking_set/8FP1_XXF/8FP1_XXF_protein.pdb | posex_set/posex_self_docking_set/8FP1_XXF/8FP1_XXF_ligand_start_conf.sdf |
8JNP_EIA | CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)/C(=C(O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C5=O | MPDQHPPLPYPFAPRGLDLDPAYAELRERAPARIRMPYGDDAWLVTRYEDVRTVLADPRFSLAASMGRDQPRMRPVARTGAGLFSTEPPEHTRLRSLVARQFSARRVEPLRARAGQLADELIDGMVVAGQPADLVEDFAIPMPTTIICEVLGIPAKDHRMLWHWAETVLSAITPQEVLATEGRAFVEYMVGVLELRGREPGDDLLTALVRACREEGLISEEELLSIACDLLIAGFVSTTNQIGNFFHQLLVHPEELTRLRERPELIPKAVEELMRYVPLLTGFNLARYATADVELGGITIRAGEAVMIATAAANRDPEVFQEPERLVMDRGANPHIGFGHGVHYCVGAHLARLELQVAIERVLHRLPGMRLAVPESELSWKQDAMVNGLQALPVAW | posex_set/posex_self_docking_set/8JNP_EIA/8JNP_EIA_protein.pdb | posex_set/posex_self_docking_set/8JNP_EIA/8JNP_EIA_ligand_start_conf.sdf |
8QML_41K | C[C@@]1(C(=O)O)N[C@H](C(=O)O)CS1 | MWSHPQFEKASTGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYXMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKISVFEKDTASIPSVMKMIELLGRKPGRDWGGRKRVFETV | posex_set/posex_self_docking_set/8QML_41K/8QML_41K_protein.pdb | posex_set/posex_self_docking_set/8QML_41K/8QML_41K_ligand_start_conf.sdf |
7FB7_8NF | Cc1cc(C)c(N)cn1 | SDEDMWDETELGLYKVNEYVDARDTNMGAWFEAQVVRVTRKAPSRPALEEDVIYHVKYDDYPENGVVQMNSRDVRARARTIIKWQDLEVGQVVMLNYNPDNPKERGFWYDAEISRKRETRTARELYANVVLGDDSLNDCRIIFVDEVFKIERPGE | posex_set/posex_self_docking_set/7FB7_8NF/7FB7_8NF_protein.pdb | posex_set/posex_self_docking_set/7FB7_8NF/7FB7_8NF_ligand_start_conf.sdf |
7CQR_GEU | Cc1[nH]n(C)c(=O)c1C(=O)c1ccc2c(c1C)c(=O)n(-c1cccc(Cl)c1)c(=O)n2C | KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEK | posex_set/posex_self_docking_set/7CQR_GEU/7CQR_GEU_protein.pdb | posex_set/posex_self_docking_set/7CQR_GEU/7CQR_GEU_ligand_start_conf.sdf |
7QTA_URI | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | WGNLGHETVAYIAQSFVASSTESFCQNILGDDSTSYLANVATWADTYKYTDAGEFSKPYHFIDAQDNPPQSCGVDYDRDCGSAGCSISAIQNYTNILLESPNGSEALNALKFVVHIIGDIHQPLHDENLEAGGNGIDVTYDGETTNLHHIWDTNMPEEAAGGYSLSVAKTYADLLTERIKTGTYSSKKDSWTDGIDIKDPVSTSMIWAADANTYVCSTVLDDGLAYINSTDLSGEYYDKSQPVFEELIAKAGYRLAAWLDLIASQPS | posex_set/posex_self_docking_set/7QTA_URI/7QTA_URI_protein.pdb | posex_set/posex_self_docking_set/7QTA_URI/7QTA_URI_ligand_start_conf.sdf |
8WL9_RIP | O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O | MGSSHHHHHHSSGLVPRGSHMAAEYAVVLKTLSNPFWVDMKKGIEDEAKTLGVSVDIFASPSEGDFQSQLQLFEDLSNKKYKGIAFAPLSSVNLVMPVARAWQKGLYLVNLDEKIDMDNLKKAGGNVEGFVTTDNVAVGAKGADFIINKLGAEGGEVAIIEGKAGNASGEARRNGATEAFKKANQIKLVASQPADWDRIKALDVATNVLQRNPNLKAFYCANDTMAMGVAQAVANAGKIGKVLVVGTDGIPEARKMVEAGQMTATVAQNPADIGATGLKLMVDAAKTGKVIPLEKTPEFKLVDSILVTK | posex_set/posex_self_docking_set/8WL9_RIP/8WL9_RIP_protein.pdb | posex_set/posex_self_docking_set/8WL9_RIP/8WL9_RIP_ligand_start_conf.sdf |
7Y02_IEZ | Nc1nc2nc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)cnc2c(=O)[nH]1 | MHHHHHHIFPKQYPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPPPSSQF | posex_set/posex_self_docking_set/7Y02_IEZ/7Y02_IEZ_protein.pdb | posex_set/posex_self_docking_set/7Y02_IEZ/7Y02_IEZ_ligand_start_conf.sdf |
7HOC_K3J | CCNc1ccc(C)nn1 | SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEEAMEQ | posex_set/posex_self_docking_set/7HOC_K3J/7HOC_K3J_protein.pdb | posex_set/posex_self_docking_set/7HOC_K3J/7HOC_K3J_ligand_start_conf.sdf |
7XBV_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_self_docking_set/7XBV_APC/7XBV_APC_protein.pdb | posex_set/posex_self_docking_set/7XBV_APC/7XBV_APC_ligand_start_conf.sdf |
7EZQ_0O0 | Cc1ccccc1-n1c(=O)c2c(C)c(C(=O)c3c(C)nn(C)c3O)ccc2n(C)c1=O | GSHMVRKNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMVHASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSSHGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGDVVLRYVSYKAEDTEKSEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTYVAGFTGFHQFAEFTADDVGTAESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYLEHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKKRVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQRVGCMMKDEEGKAYQSGGCGGFGKGNFSELFKSIEEYEKTL | posex_set/posex_self_docking_set/7EZQ_0O0/7EZQ_0O0_protein.pdb | posex_set/posex_self_docking_set/7EZQ_0O0/7EZQ_0O0_ligand_start_conf.sdf |
7BBN_GDP | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | SKEKFERTKPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGAARAFDQIDNAPEEKARGITINTSHVEYDTPTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILLGRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIIRGSALKALEGEAEWEAKIIELAEALDSYIPEPERAIDQPFLLPIEDVFSISGRGTVVTGRVERGIVKVGEEVEIVGIKDTTKTTCTGVEMFRKLLDEGRAGENVGVLLRGTKRDEIERGQVLAKPGSITPHTTFESEVYVLSKDEGGRHTPFFKGYRPQFYFRTTDVTGTIELPEGVEMVMPGDNIKMTVTLIHPIAMDEGLRFAIREGGRTVGAGVVAKIIA | posex_set/posex_self_docking_set/7BBN_GDP/7BBN_GDP_protein.pdb | posex_set/posex_self_docking_set/7BBN_GDP/7BBN_GDP_ligand_start_conf.sdf |
8CN2_V60 | CC(C)CNC(=O)c1cc[nH]n1 | SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFA | posex_set/posex_self_docking_set/8CN2_V60/8CN2_V60_protein.pdb | posex_set/posex_self_docking_set/8CN2_V60/8CN2_V60_ligand_start_conf.sdf |
8PXH_TAU | NCCS(=O)(=O)O | MVNVTVAYQTSAEPAKVAQADNTFAKESGATVDWRKFDSGASIVRALASGDVQIGNLGSSPLAVAASQQVPIEVFLLASKLGNSEALVVKKTISKPEDLIGKRIAVPFISTTHYSLLAALKHWGIKPGQVEIVNLQPPAIIAAWQRGDIDGAYVWAPAVNALEKDGKVLTDSEQVGQWGAPTLDVWVVRKDFAEKHPEVVKAFAKSAIDAQQPYIANPDVWLKQPENISKLARLSGVPEGDVPGLVKGNTYLTPQQQTAELTGPVNKAIIDTAQFLKEQGKVPAVANDYSQYVTSRFV | posex_set/posex_self_docking_set/8PXH_TAU/8PXH_TAU_protein.pdb | posex_set/posex_self_docking_set/8PXH_TAU/8PXH_TAU_ligand_start_conf.sdf |
7UA6_ETF | OCC(F)(F)F | STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF | posex_set/posex_self_docking_set/7UA6_ETF/7UA6_ETF_protein.pdb | posex_set/posex_self_docking_set/7UA6_ETF/7UA6_ETF_ligand_start_conf.sdf |
7SVJ_PGE | OCCOCCOCCO | MCTAVNFQTGSHHFFGRNLDLEISYGEQVVVTPRNYPFHFRQVAPLTHHYALIGMGIVVDDYPLYFDATNEKGLSMAGLNYPDNADYKALATDKANVTPFEFIPWVLGQAASIAEAKQLLTKLNLVKINFSDDLPLSPLHWLIGDTHSATSLVVECDKDGLHVYDNPVGVLTNNPSFDKQLFNLNNYRSVSPRVQENSFQPATALNDYSRGLGSHFLPGGMDSMSRFVKVAFTKLNAPHSATPLEQVTDFFHILHSVEQPKNLDEVAPNQFEYTIYSSCVDADQGIYYYTTYTNNQINAVKLHNVDLDQAKLTTYALADQQTVNYQNHHHHHH | posex_set/posex_self_docking_set/7SVJ_PGE/7SVJ_PGE_protein.pdb | posex_set/posex_self_docking_set/7SVJ_PGE/7SVJ_PGE_ligand_start_conf.sdf |
7BKU_PHN | c1cnc2c(c1)ccc1cccnc12 | STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | posex_set/posex_self_docking_set/7BKU_PHN/7BKU_PHN_protein.pdb | posex_set/posex_self_docking_set/7BKU_PHN/7BKU_PHN_ligand_start_conf.sdf |
7QPP_VDX | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | GSHMDSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFGNEIS | posex_set/posex_self_docking_set/7QPP_VDX/7QPP_VDX_protein.pdb | posex_set/posex_self_docking_set/7QPP_VDX/7QPP_VDX_ligand_start_conf.sdf |
8AT8_HT9 | CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C | MTKKVGLLVMAYGTPYKDEDIERYYTDIRHGHKPSEEMIADLRGRYHAIGGLSPLAKITEAQAYGLEKALNDSQDEVEFKAYIGLKHIEPFIEDAVEAMHKDGIEEAISIVLAPHYSSFSVEAYNKRAKEAADKLGGPRINAINDWYKQPKFIQMWADRINETAKQIPADELLDTVLIVSAHSLPEKIKQHNDPYPNQLQETADFIFEKVVVPHYALGWQSEGKTGEPWLGPDVQDLTRELYGREKYKHFIYTPVGFVAEHLEVLYDNDYECKVVTDEVGAAYHRPPMPNSDPEFLEVLRTVVWEKYSNLE | posex_set/posex_self_docking_set/8AT8_HT9/8AT8_HT9_protein.pdb | posex_set/posex_self_docking_set/8AT8_HT9/8AT8_HT9_ligand_start_conf.sdf |
8IND_6JI | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132 | MTPIHILAFPFPAKGHINPLLHLCNRLASKGFKITLITTVSTLKSVKTSKANGIDIESIPDGIPQEQNHQIITVMEMNMELYFKQFKASAIENTTKLIQKLKTKNPLPKVLIYDSSMPWILEVAHEQGLLGASFFTQPCSVSAIYYHMLQGTIKLPLENSENGMVSLPYLPLLEIKDLPGVQQFEDNSEAVAELLADQFSNIDDVDYVLFNTFDALEIEVVNWMGSKWPILTVGPTAPTSMFFLDKKQKNYEDGRSINYLFETNTEVCMKWLDQREIDTVIYVSFGSLASLTEEQMEQVSQALIRSNCYFLWVVREEEENKLPKDFKETTSKKKGLVINWCPQLDVLAHKSVACFMTHCGWNSTLEALCSGVPMICMPQWADQTTNAKLIEHVWKIGVGVNKSDENGIVKREEIEDCIRQVIESERGKELKRNAIKWKELAKEAVSEGGSSCNNIQEFSSSLLFN | posex_set/posex_self_docking_set/8IND_6JI/8IND_6JI_protein.pdb | posex_set/posex_self_docking_set/8IND_6JI/8IND_6JI_ligand_start_conf.sdf |
8D5H_HHR | Nc1nc2ncc(CO)nc2c(=O)[nH]1 | QGMAKVKIVGILNVTPNSFHDGGRFVETDKAVVRARELLSQGADIIEIGGESTGPGSNTITADEELARIVPVIRAIRSSLPDANIAVDTYKAEVARKALELGATMINDVSAGRADPKLFGVVARSNAQIVLMYSKDTDPHTSFDERQYVDVVRTVYDFLAERKKAAMSAGIPADRIILDTGLGHFVSSDPQYSFQLLAHLSDFQDLGCKLFLSPSRKSFLAGNELLKTADRLPGTIAASAIAVLHGADYIRTHDVLEVRRGCEIATAINQPPER | posex_set/posex_self_docking_set/8D5H_HHR/8D5H_HHR_protein.pdb | posex_set/posex_self_docking_set/8D5H_HHR/8D5H_HHR_ligand_start_conf.sdf |
9GJ1_A1IME | Cc1ccnc2cc(C(=O)NC[C@@H](N)C(=O)O)sc12 | GSPDDNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGMNVKKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVSLKTGKLDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQIDLALLQFVGDGEMEELETLWLTGICHN|MSTRLKIVTIHQEPFVYVKPTLSDGTCKEEFTVNGDPVKKVICTGPNDTSPGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNKKEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDS | posex_set/posex_self_docking_set/9GJ1_A1IME/9GJ1_A1IME_protein.pdb | posex_set/posex_self_docking_set/9GJ1_A1IME/9GJ1_A1IME_ligand_start_conf.sdf |
8JAB_U0X | O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CF)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CF)[C@H]1O | VVMSRGRIPRLGAAVLVALTTAAAACGADSQGLVVSFYTPATDGATFTAIAQRCNQQFGGRFTIAQVSLPRSPNEQRLQLARRLTGNDRTLDVMALDVVWTAEFAEAGWALPLSDDPAGLAENDAVADTLPGPLATAGWNHKLYAAPVTTNTQLLWYRPDLVNSPPTDWNAMIAEAARLHAAGEPSWIAVQANQGEGLVVWFNTLLVSAGGSVLSEDGRHVTLTDTPAHRAATVSALQILKSVATTPGADPSITRTEEGSARLAFEQGKAALEVNWPFVFASMLENAVKGGVPFLPLNRIPQLAGSINDIGTFTPSDEQFRIAYDASQQVFGFAPYPAVAPGQPAKVTIGGLNLAVAKTTRHRAEAFEAVRCLRDQHNQRYVSLEGGLPAVRASLYSDPQFQAKYPMHAIIRQQLTDAAVRPATPVYQALSIRLAAVLSPITEIDPESTADELAAQAQKAIDGMGLLP | posex_set/posex_self_docking_set/8JAB_U0X/8JAB_U0X_protein.pdb | posex_set/posex_self_docking_set/8JAB_U0X/8JAB_U0X_ligand_start_conf.sdf |
7XFA_D9J | Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1 | MGSSHHHHHHSSGETVRFQGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | posex_set/posex_self_docking_set/7XFA_D9J/7XFA_D9J_protein.pdb | posex_set/posex_self_docking_set/7XFA_D9J/7XFA_D9J_ligand_start_conf.sdf |
8CAA_U3O | C[C@@H](Sc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O | GPRSVASSKLWMLEFSAFLEQQQDPDTYNKHLFVHIGQSSPSYSDPYLEAVDIRQIYDKFPEKKGGLKDLFERGPSNAFFLVKFWADLNTNIEDEGSSFYGVSSQYESPENMIITCSTKVCSFGKQVVEKVETEYARYENGHYSYRIHRSPLCEYMINFIHKLKHLPEKYMMNSVLENFTILQVVTNRDTQETLLCIAYVFEVSASEHGAQHHIYRLVKE | posex_set/posex_self_docking_set/8CAA_U3O/8CAA_U3O_protein.pdb | posex_set/posex_self_docking_set/8CAA_U3O/8CAA_U3O_ligand_start_conf.sdf |
7EVV_JE6 | Cc1cc(N2CC[C@@](C#N)(C3CC3)C2=O)cc(NC(=O)Cc2ccccc2)n1 | GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARVVRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFDEVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIQAIEAGDSEQVMTGAMKTLCIPFDQPPMPEGTKCFYTGKPAKRWTLWGRSY | posex_set/posex_self_docking_set/7EVV_JE6/7EVV_JE6_protein.pdb | posex_set/posex_self_docking_set/7EVV_JE6/7EVV_JE6_ligand_start_conf.sdf |
8CNE_Q5L | CC(C)NC(=O)c1cc[nH]n1 | GHMASMSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGGTNGTLVFRRFAD | posex_set/posex_self_docking_set/8CNE_Q5L/8CNE_Q5L_protein.pdb | posex_set/posex_self_docking_set/8CNE_Q5L/8CNE_Q5L_ligand_start_conf.sdf |
7SCP_8S6 | C[C@H](CC(=O)O)NC(=O)C(=O)O | MGSSHHHHHHSSGLVPRGSHMKETAAAKFERQHMDSPDLGTGGGSGIEGRMQIDEQPGNAIGAAVEGFDHATASDADIDALKSTIYTKKIAVLKGQDLSPQQFLALGKRLGRPEAYYEPMYQHPEVTEIFVSSNVPENGKQIGVPKTGKFWHADYQFMPDPFGITLIYPQVIPEKNRGTYFIDMGRAYDRLPEDLKKEISGTYCRHSVRKYFKIRPHDVYRPISEIIEEVERKTPAVVQPTTFTHPMTGETVLYISEGFTVGIEDQDGKPLDEELLKRLFDATGQLDESFEHDNIHLQSFEQGDLLVWDNRSLIHRARHTTTPEPTVSYRVTVHDERKLHDGIQAA | posex_set/posex_self_docking_set/7SCP_8S6/7SCP_8S6_protein.pdb | posex_set/posex_self_docking_set/7SCP_8S6/7SCP_8S6_ligand_start_conf.sdf |
7OLP_AKG | O=C(O)CCC(=O)C(=O)O | STSKDHVKSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHILSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPLHDDEAEPLCRETIA | posex_set/posex_self_docking_set/7OLP_AKG/7OLP_AKG_protein.pdb | posex_set/posex_self_docking_set/7OLP_AKG/7OLP_AKG_ligand_start_conf.sdf |
7H6K_K34 | c1n[nH]c(-c2nccs2)n1 | GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT | posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_protein.pdb | posex_set/posex_self_docking_set/7H6K_K34/7H6K_K34_ligand_start_conf.sdf |
7RXO_80E | COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1 | MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | posex_set/posex_self_docking_set/7RXO_80E/7RXO_80E_protein.pdb | posex_set/posex_self_docking_set/7RXO_80E/7RXO_80E_ligand_start_conf.sdf |
8B8N_AQG | CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1 | VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFFEAASMMSKLSHKHLVLNYGVCFCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH | posex_set/posex_self_docking_set/8B8N_AQG/8B8N_AQG_protein.pdb | posex_set/posex_self_docking_set/8B8N_AQG/8B8N_AQG_ligand_start_conf.sdf |
7ZIF_IWA | Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3[nH]1)n2Cc1ccccc1 | MKHHHHHHHGAAGTSLYKKAGENLYFQGSVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKY | posex_set/posex_self_docking_set/7ZIF_IWA/7ZIF_IWA_protein.pdb | posex_set/posex_self_docking_set/7ZIF_IWA/7ZIF_IWA_ligand_start_conf.sdf |
7H0B_A1AMD | CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_protein.pdb | posex_set/posex_self_docking_set/7H0B_A1AMD/7H0B_A1AMD_ligand_start_conf.sdf |
8TFO_MEV | C[C@@](O)(CCO)CC(=O)[O-] | MHHHHHHGSMSNLRHLRVSAPGKIILHGEHAVVYQKTAVALSLGLRTRLDLTETTDGRISIIMDKFLQHTSWSVEELSKIIDKVKIDANNPETELDQELVEDLRMMTSGHHYQNGDGPAVGNPQAYSTQSVALVGFLYILVKLCKFSGKQRPPSIQISISSDIAISAGLGSSAAFAVCLSASLLSYLGIIVCDRKNCADVDGKLVPSADQLALINHWAFMVEKIVHGSASGVDNAVSTYGGSIKYRNNELTRIGSGLKLDVLIVDTHVQRDTKKMLDIVRHRRKLYPAITNPVLEAIDGISETSSKILQHGDGLPTGEEYEVIADLVRMNQNLLSTLGVSHPKLDVICETASRFGQAGKLTGAGGGGCAIVVLDPDMRQFEHLRESIIAEYRRMEFKPHLAELGGPGVLFHPVPGS | posex_set/posex_self_docking_set/8TFO_MEV/8TFO_MEV_protein.pdb | posex_set/posex_self_docking_set/8TFO_MEV/8TFO_MEV_ligand_start_conf.sdf |
7Q7I_9I8 | COc1cc(-c2ccc(O)cc2)cc2cnc(Nc3cnn(C)c3)nc12 | MHHHHHHDYKDDDDKENLYFQGRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | posex_set/posex_self_docking_set/7Q7I_9I8/7Q7I_9I8_protein.pdb | posex_set/posex_self_docking_set/7Q7I_9I8/7Q7I_9I8_ligand_start_conf.sdf |
8W3W_A1AFO | COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O | MHHHHHHGGENLYFQGENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS | posex_set/posex_self_docking_set/8W3W_A1AFO/8W3W_A1AFO_protein.pdb | posex_set/posex_self_docking_set/8W3W_A1AFO/8W3W_A1AFO_ligand_start_conf.sdf |
7NWA_UTT | CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1 | GPGMKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREERDWTIVLS | posex_set/posex_self_docking_set/7NWA_UTT/7NWA_UTT_protein.pdb | posex_set/posex_self_docking_set/7NWA_UTT/7NWA_UTT_ligand_start_conf.sdf |
7POM_7VZ | COC(=O)c1cc(S(N)(=O)=O)c(SC2CCCCC2)cc1Cl | GPDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | posex_set/posex_self_docking_set/7POM_7VZ/7POM_7VZ_protein.pdb | posex_set/posex_self_docking_set/7POM_7VZ/7POM_7VZ_ligand_start_conf.sdf |
7XSH_Z8T | OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O | MGSSHHHHHHSSGLVPRGSHMQENKEKDRTPSSKHLTDNILQPKRSSDFMAFKYEYSTVDLYREFSESIMDKARSEVEILESVNRQGRYKPNVESLKLHEVPEWFEDAKLGIFLDWGPWSVPGYAPLKGAEASTGGSYPDWYEFLMDNLYKEYHDEVWGADFRRDDFLPLLTGENFNSEEYMLLAVNSGAKYFVPFTKHHAGWTMWESEFTKRNAVEMGPGRDIYKELIEAGKKYDMKMGFYFSVSEWEYPVIVDQNLSQWDPVKNLAIFQDALGQIPRATPLASYFPALHDRMISGKIPVKDYFADYMIPSFKEAVDKYDPDLVWYDGGWGSPVSISRTMETSAYFYNQAEGKKDVVINNRAGSSLSEDDLIKVRDLMDSGKRDEAMKIYLSGQQLGDYGTPEFTIGDVDIQSKWEVCRSISPAFGYNWQDDEASSLSGEELIKLFVDIVANNGNLLLVISPDGSGKLPDIQKDRLLELGDWMKVNAESIHNTRPWKVQKENDKFFTKSKDGKSLFVHCTNWPGENLIINTPIEEGIKGIKLLGSDINLQFTKASNGNLEIPIPKDFQNNPSLISKYVWTFKIDLN | posex_set/posex_self_docking_set/7XSH_Z8T/7XSH_Z8T_protein.pdb | posex_set/posex_self_docking_set/7XSH_Z8T/7XSH_Z8T_ligand_start_conf.sdf |
8IVS_RXF | CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1 | METDNVELAQSKRKVVLAEQGSFYIGGRTVTGPGKFDPSKPVIPYSNEGATFYINQMYVNFQAPVRPRGLPLVFWHGGGLTGHIWESTPDGRPGFQTLFVQDRHTVYTIDQPGRGRGNIPTFNGPFGQLEEESIVNTVTGNSSKEGAWVRDRLGPAPGQFFENSQFPRGYEDNYFKEMGFSPSISSDEIVDAVVKLVTHIGPCVLVTHAASGVLGMRVATHAKNVRGIVAYEPATSIFPKGKVPEIPPLADKKSQIFPPFEIQESYFKKLAKIPIQFVFGDNIPKNPKSAYWFLDWWRVTRYAHSLSLEAINKLGGQASLLDLPTAGLRGNTAFPFTDRNNVQVASLLSDFLGKHGLDQNESLEHHHHHH | posex_set/posex_self_docking_set/8IVS_RXF/8IVS_RXF_protein.pdb | posex_set/posex_self_docking_set/8IVS_RXF/8IVS_RXF_ligand_start_conf.sdf |
7GZV_A1AK3 | CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2 | GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE | posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_protein.pdb | posex_set/posex_self_docking_set/7GZV_A1AK3/7GZV_A1AK3_ligand_start_conf.sdf |
8C0Q_SWU | Cc1cc(=O)oc2cc(CS(N)(=O)=O)ccc12 | GMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | posex_set/posex_self_docking_set/8C0Q_SWU/8C0Q_SWU_protein.pdb | posex_set/posex_self_docking_set/8C0Q_SWU/8C0Q_SWU_ligand_start_conf.sdf |
8V6S_YG8 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccnc3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | MHHHHHHSSGVDLGTENLYFQSNANQLKSIDLNIEGSKVTVKAGDIFLEPGLKAIAFNEYFDTIVNDRIISAHSLNGTFINLHLPSTITQLDNHITNYPFDSDELSSFNKSRQEGKRQRFKIGTLCIYDDFILTAFSKFDAQNKAVLTMPEYLEFLINFWDKINKVYAQQSVSTPIFGSGITRIKEHKNITDEDLLKIMLWTFRISEMRFKYPAKLTIVIHKDKINTINLLDIKTAKNGL | posex_set/posex_self_docking_set/8V6S_YG8/8V6S_YG8_protein.pdb | posex_set/posex_self_docking_set/8V6S_YG8/8V6S_YG8_ligand_start_conf.sdf |
7L5O_R1L | CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 | GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES | posex_set/posex_self_docking_set/7L5O_R1L/7L5O_R1L_protein.pdb | posex_set/posex_self_docking_set/7L5O_R1L/7L5O_R1L_ligand_start_conf.sdf |
7OF8_VCQ | O=C(O)[C@@](O)(c1ccccc1)C1CCCC1 | GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | posex_set/posex_self_docking_set/7OF8_VCQ/7OF8_VCQ_protein.pdb | posex_set/posex_self_docking_set/7OF8_VCQ/7OF8_VCQ_ligand_start_conf.sdf |
7B4X_SWT | Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)cc1 | ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH | posex_set/posex_self_docking_set/7B4X_SWT/7B4X_SWT_protein.pdb | posex_set/posex_self_docking_set/7B4X_SWT/7B4X_SWT_ligand_start_conf.sdf |
7WDT_NGY | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H]1O | MAAESSTSTVSNLATMATVTASGREVSSGFGPELAADNQDLPDNPTDKSVHNASGASRWSADRGSGPWWLAYEFPGEATISSVNIAWGNTYATNYSIQTSDDGSNWTDVKTGLKATAQAQWVKTTFDTPIKTRHIRMIATTKSQSWSLSVWEMRTMGTISAVATDPLSRLTPRPLYAQSADGEAFELKKNTCVSVSDGSLLPAVDVMRDELGTSYGLKLAEGTNCPITFTLDENLDVTGHVGSAQSITADEAYTIVSDADSVTVKARSATAGIWAAQTLLQLIGPWTNSTVKLADVAFIPAVNIADAPRYQWRGVLVDPARSFYPLDEMKQMIDVMSAYKMNTLHLHLSEDEGFRVEITNDGRADGDTTDYTQLAIKSGAISYQSAWTSNWSPAQDGRTGYWTQSEFIELVAYAADHGIAIVPEIDGPGHSFSLLHGLAELNTGNSNPKPAAGEDTPAFIQSAQGRSSLATDADITYTVLGHIMDQLDGMIDKGIKASTMPASELKRMYFHLGGDELFLSGGAGNKTERLQEYLGRSGALVKERDKTTIVWNDGLDAVDQIPEGSVVQHWTGNAANNASIQKLLNQRNGKIIMSPAGNTYFPQRPGTETTGVTWACGACTTSNFYQWNPTSSAGTTEDKVLGVEDALWSEHLRSLNDAEFLMYTRMMATAEVGWTQQNRKDYDNWNKRVGDIAIDLMNRGANFHKATEVTSWKGSYAAVDAAEQKVTDGKVLVGRYAEPGLTGTDGLSFTATYTAEGGTAVNLPVTPDMKQTYSQQQLKNGRLVVNGAHMNSIVDVYVTLPSDVLAADSEAVGRLDVSVSSSTYHHHHHH | posex_set/posex_self_docking_set/7WDT_NGY/7WDT_NGY_protein.pdb | posex_set/posex_self_docking_set/7WDT_NGY/7WDT_NGY_ligand_start_conf.sdf |
7F5D_EUO | CNc1cc(-c2ccc3[nH]ccc3c2)nc(S(C)(=O)=O)n1 | GPLGSVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKA | posex_set/posex_self_docking_set/7F5D_EUO/7F5D_EUO_protein.pdb | posex_set/posex_self_docking_set/7F5D_EUO/7F5D_EUO_ligand_start_conf.sdf |
7UY4_SMI | CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)CC3(O)O | VIAEVSTQLSEVVGVIERHLEPTLLAVHLYGSAVDGGLKPHSDIDLLVTVTVRLDETTRRALINDLLETSASPGESEILRAVEVTIVVHDDIIPWRYPAKRELQFGEWQRNDILAGIFEPATIDIDLAILLTKAREHSVALVGPAAEELFDPVPEQDLFEALNETLTLWNSPPDWAGDDRNVVLTLSRIWYSAVTGKIAPKDVAADWAMERLPAQYQPVILEARQAYLGNEEDRLASRADQLEEFVHYVKGEITKVVG | posex_set/posex_self_docking_set/7UY4_SMI/7UY4_SMI_protein.pdb | posex_set/posex_self_docking_set/7UY4_SMI/7UY4_SMI_ligand_start_conf.sdf |
7V0Z_OQ6 | COC(=O)Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1 | IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV | posex_set/posex_self_docking_set/7V0Z_OQ6/7V0Z_OQ6_protein.pdb | posex_set/posex_self_docking_set/7V0Z_OQ6/7V0Z_OQ6_ligand_start_conf.sdf |
8CVQ_OYH | O=C(O)c1ccc(Nc2c(-c3ccccc3)nc3cc(-c4ccccc4)ccn23)cc1C(=O)O | SGEGQDIWDMLDKGNPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWLVKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGTHHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHKSGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGRFQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKWLCSEFKESMLTLGKESKTPGKSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSANLSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGSQEPMATFPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVPS | posex_set/posex_self_docking_set/8CVQ_OYH/8CVQ_OYH_protein.pdb | posex_set/posex_self_docking_set/8CVQ_OYH/8CVQ_OYH_ligand_start_conf.sdf |
8Z4R_A1D7Y | COc1cc(O)cc(C)c1O | MALELASTSEFRFDPERTPGLRHAKNLTDESTRELERVLEENHSNHHIFTTTEDHKGVYFHNHIAHHDITIWALGANPSTIRSQHDRNSLYQRQAMVIQDSVVKDMADPAVYKRCLGREENFLNYCRFFEDEINRIGYQAVLQKYLVDGSEIADDMLCRIYMGYVHGIIHIGMALEFKQARLLAEGFAQAAVHHDWWYTEYLTQSEELARKQEEPALPLSDLIDLARQDDAIRNCSTLYYHLQKRKVTGEMCLDLEPARDGVLKNAGPELRRVAARYRVDPNDLERATAELQNAAVYLTAGAQRPPHICAFDFFLLHSVTSSIGHTMFLAEPSLSNAQKARLLEYTGRVFLLSYAGQGSPEPRLDWLASHPSRLPNQGWDEVFDRACYHEDDGHMCKLIRCMAHAEETSRPYDHLPEFRVKQGLFLTAGIAAIDSGTDKPMDGTKHFDFIRGSGFKEAWERFPLRTGGLVNKL | posex_set/posex_self_docking_set/8Z4R_A1D7Y/8Z4R_A1D7Y_protein.pdb | posex_set/posex_self_docking_set/8Z4R_A1D7Y/8Z4R_A1D7Y_ligand_start_conf.sdf |
8S98_ZRU | CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NC3CC3)cnn12 | NLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRL | posex_set/posex_self_docking_set/8S98_ZRU/8S98_ZRU_protein.pdb | posex_set/posex_self_docking_set/8S98_ZRU/8S98_ZRU_ligand_start_conf.sdf |
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