| "pdbid","seq","smiles","smiles_can","neg_log10_affinity_M" | |
| "10gs","YTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGK","[NH3+][C@@H](CCC(O)N[C@@H](CSCC1CCCCC1)C(O)N[C@@H](C(O)O)C1CCCCC1)C(O)O","[NH3+][C@@H](CCC(O)N[C@@H](CSCC1CCCCC1)C(O)N[C@@H](C(O)O)C1CCCCC1)C(O)O",6.4 | |
| "1eby","QITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLN","OC(N[C@H]1C2CCCCC2C[C@H]1O)[C@H](OCC1CCCCC1)[C@H](O)[C@@H](O)[C@@H](OCC1CCCCC1)[C@@H](O)N[C@H]1C2CCCCC2C[C@H]1O","OC(N[C@H]1C2CCCCC2C[C@H]1O)[C@H](OCC1CCCCC1)[C@H](O)[C@@H](O)[C@@H](OCC1CCCCC1)[C@@H](O)N[C@H]1C2CCCCC2C[C@H]1O",9.7 | |
| "1gpk","ELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNXQQYVDEQFPGFSGSEMWNPNREMSEDXLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNXNLNSDEELIHXLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVIXPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIXGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMXVFWNQFLPKLLNA","CCC1[C@@H]2CC(C)C[C@@]1([NH3+])C1CCC(O)NC1C2","CCC1[C@@H]2CC(C)C[C@@]1([NH3+])C1CCC(O)NC1C2",5.37 | |
| "1h22","ELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNXQQYVDEQFPGFSGSEMWNPNREMSEDXLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNXNLNSDEELIHXLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVIXPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIXGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMXVFWNQFLPKLLNA","OC1CCC2C(CCC[C@@H]2[NH2+]CCCCCCCCCC[NH2+][C@H]2CCCC3N[C@H](O)CCC32)N1","OC1CCC2C(CCC[C@@H]2[NH2+]CCCCCCCCCC[NH2+][C@H]2CCCC3N[C@H](O)CCC32)N1",9.1 | |
| "1h23","ELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNXQQYVDEQFPGFSGSEMWNPNREMSEDXLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNXNLNSDEELIHXLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVIXPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIXGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMXVFWNQFLPKLLNA","OC1CC[C@H]2C(CCC[C@@H]2[NH2+]CCCCCCCCCCCC[NH2+][C@H]2CCCC3N[C@H](O)CCC32)N1","OC1CC[C@H]2C(CCC[C@@H]2[NH2+]CCCCCCCCCCCC[NH2+][C@H]2CCCC3N[C@H](O)CCC32)N1",8.35 | |
| "1hnn","VASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVG","NS(O)(O)C1CC[C@@H]2CC[NH2+]C[C@H]2C1","NS(O)(O)C1CC[C@@H]2CC[NH2+]C[C@H]2C1",6.24 | |
| "1nc1","SMKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAH","CSC[C@H]1O[C@@H](N2CCC3C(N)NCNC32)[C@H](O)[C@@H]1O","CSC[C@H]1O[C@@H](N2CCC3C(N)NCNC32)[C@H](O)[C@@H]1O",6.12 | |
| "1nc3","FSMKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKL","NC1NCNC2C1NNC2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","NC1NCNC2C1NNC2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",5. | |
| "1p1n","TVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTTDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPXDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGETVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTTDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPXDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGE","CC(C)[C@H]1C[NH2+][C@H](C(O)O)[C@H]1CC(O)O","CC(C)[C@H]1C[NH2+][C@H](C(O)O)[C@H]1CC(O)O",6.8 | |
| "1ps3","QDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTXGPDPKVXXQFDFKRMGSFGLSXPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNXVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQXGTPEEHTQKLDVXHLLPNVARXERTTLTFLQNLEHLDGMVAPEVXPMETAAYVSSH","OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(O)C(O)N21","OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(O)C(O)N12",2.28 | |
| "1q0y","VQLQQSGAELMKPGASVKISXKATGYTFSSYWIEWVKQRPGHGLEWIGEILPGSGDTIFNEKFKGKATFTADTSSNTAYMQLSSLTSEDSAVYYXARWVLDYYGMDYWGQGTSLTVSSASTTPPSVYPLAPGGSAMVTLGXLVKGYFPEPVTVVWNKGSLSTGTHTFPAVLAADLYTLSSSVTVSASSWPGQSVTXNVAHPASSTKVDKKIAPAVVTQESALTTSPGETVTLTXRSSTGAVTTSNYANWVQEKPDHLFTGLIGGTNNRAPGVPARFSGSLIGDKAALTITGAQTEDEAIYFXALWSNNKLVFGGGTKLTVLGQPKSSPTVTLFPPSSEELSTAKATLVXTITDFYPGVVTVDWKVDGTPVTAGMETTQPSKQSNNKYMASSYLTLTARAWERHSSYSXQVTHEGHSSNKTLSR","C[N@H+]1CC[C@]23C4C5O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C[C@H]4CCC5O","C[N@H+]1CC[C@]23C4C5O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C[C@H]4CCC5O",9. | |
| "1q6e","MLLNYVPVYVMLPLGVVNVDNVFEDPDGLKEQLLQLRAAGVDGVMVDVWWGIIELKGPKQYDWRAYRSLLQLVQECGLTLQAIMSFHQCGGNVGDIVNIPIPQWVLDIGESNHDIFYTNRSGTRNKEYLTVGVDNEPIFHGRTAIEIYSDYMKSFRENMSDFLESGLIIDIYVGLGPAGELRYPSYPQSQGWEFPGIGEFQCYDKYLKADFKAAVARAGHPEWELPDDAGKYNDVPESTGFFKSNGTYVTEKGKFFLTWYSNKLLNHGDQILDEANKAFLGCKVKLAIKVSGIHWWYKVENHAAELTAGYYNLNDRDGYRPIARMLSRHHAILNFTCLEMRDSEQPSDAKSGPQELVQQVLSGGWREDIRVAGENALPRYDATAYNQIILNARPQGVNNNGPPKLSMFGVTYLRLSDDLLQKSNFNIFKKFVLKMHADQDYCANPQKYNHAITPLKPSAPKIPIEVLLEATKPTLPFPWLPETDMKVD","OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",2.62 | |
| "1q6g","MLLNYVPVYVMLPLGVVNVDNVFEDPDGLKEQLLQLRAAGVDGVMVDVWWGIIELKGPKQYDWRAYRSLLQLVQECGLTLQAIMSFHQCGGNVGDIVNIPIPQWVLDIGESNHDIFYTNRSGTRNKEYLTVGVDNEPIFHGRTAIEIYSDYMKSFRENMSDFLESGLIIDIEVGLGPAGELRYPSYPQSQGWEFPGIGEFQCYDKYLKADFKAAVARAGHPEWELPDDAGKYNDVPESTGFFKSNGTYVTEKGKFFLTWYSNKLLNHGDQILDEANKAFLGCKVKLAIKVSGIHWWYKVENHAAELTAGYYNLNDRDGYRPIARMLSRHHAILTFTCLEMRDSEQPSDAKSGPQELVQQVLSGGWREDIRVAGENALPRYDATAYNQIILNARPQGVNNNGPPKLSMFGVTYLRLSDDLLQKSNFNIFKKFVLKMHADQDYCANPQKYNHAITPLKPSAPKIPIEVLLEATKPTLPFPWLPETDMKVD","OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O","OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",2.06 | |
| "1qkt","SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLH","C[C@]12CC[C@@H]3C4CCC(O)CC4CC[C@H]3[C@@H]1CC[C@@H]2O","C[C@]12CC[C@@H]3C4CCC(O)CC4CC[C@H]3[C@@H]1CC[C@@H]2O",9.04 | |
| "1r5y","PRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMLSLTKQSEEGVTFMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSEXHXAVXQKWSRAYIHHLIRAGEILGAMLMTEXNIAFYQQLMQKIRDSISEGRFSQFAQDFRARY","NC1N[C@@H](O)C2C[C@H](N)CC[C@@H]2N1","NC1N[C@@H](O)C2C[C@H](N)CC[C@@H]2N1",6.46 | |
| "1s38","PRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFKSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEXNIAFYQQLMQKIRDSISEGRFSQFAQDFRARY","CC1CCCC2C(O)NC(N)NC12","CC1CCCC2C(O)NC(N)NC12",5.15 | |
| "1s7y","RSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWWRSLIVTTILEEPYVLFKKSDKPLYGNDRFEGYCIDLLRELSTILGFTYEIRLVEDGKYGAQDDVNGQWNGMVRELIDHKADLAVAPLAITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVEDGATMTFFKKSKISTYDKMWAFMSSRRQSVLVKSNEEGIQRVLTSDYAFLMESTTIEFVTQRNCNLTQIGGLIDSKGYGVGTPMGSPYRDKITIAILQLQEEGKLHMMKEKWW","[NH3+][C@@H](CCC(O)O)C(O)O","[NH3+][C@@H](CCC(O)O)C(O)O",5.85 | |
| "1syi","KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAFLLESTMNEYIEQRKPXDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGEKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAFLLESTMNEYIEQRKPXDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGE","[NH3+][C@@H](CN1C(O)NC(O)[C@@H]2CCC[C@@H]21)C(O)O","[NH3+][C@@H](CN1C(O)NC(O)[C@@H]2CCC[C@@H]21)C(O)O",5.48 | |
| "1txf","LIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWW","[NH3+][C@@H](CCC(O)O)C(O)O","[NH3+][C@@H](CCC(O)O)C(O)O",7.24 | |
| "1uld","LYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPPLYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPPLYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPPLYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPP","CC(O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O","CC(O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O",5.35 | |
| "1uzv","TQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLTQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLTQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLTQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPL","C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O","C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O",5.18 | |
| "1w3k","VVEEHGQLSISNGELVNERGEQVQLKGMSSXGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWXILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPYAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFXFYAGTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRE","OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O","OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",4.3 | |
| "1xl5","QITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLN","CC(C)C[C@@H](C[C@@H](O)[C@H](CC1CCCC(Br)C1)N[C@H](O)COC1C(C)CCCC1C)S(O)(O)C1CCC(F)CC1","CC(C)C[C@@H](C[C@@H](O)[C@H](CC1CCCC(Br)C1)N[C@H](O)COC1C(C)CCCC1C)S(O)(O)C1CCC(F)CC1",7.35 | |
| "1xw6","MILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGN","[NH3+][C@@H](CC[C@@H](O)N[C@@H](CS)C(O)NCC(O)O)C(O)O","[NH3+][C@@H](CC[C@@H](O)N[C@@H](CS)C(O)NCC(O)O)C(O)O",5.62 | |
| "1y93","PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAXFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLY","CC(O)NO","CC(O)NO",2.1 | |
| "1yc1","EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE","CC[C@H]1CC([C@@H]2NNC(C(O)O)C2C2CCC3OCOC3C2)C(O)C[C@@H]1O","CC[C@H]1CC([C@@H]2NNC(C(O)O)C2C2CCC3OCOC3C2)C(O)C[C@@H]1O",6.17 | |
| "1z95","FLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSLMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYF","C[C@](O)(CS(O)(O)C1CCC(F)CC1)[C@@H](O)N[C@H]1CCC(CN)C(C(F)(F)F)C1","C[C@](O)(CS(O)(O)C1CCC(F)CC1)[C@@H](O)N[C@H]1CCC(CN)C(C(F)(F)F)C1",7.12 | |
| "1zhx","DPSQYASSSSWTSFLKSIASFNGDLSSLSAPPFILSPISLTEFSQYWAEHPELFLEPSFINDDNYKEHCLIDPEVESPELARMLAVTKWFISTLKSQYCSRNESLGSEKKPLNPFLGELFVGKWENKEHPEFGETVLLSEQVSHHPPVTAFSIFNDKNKVKLQGYNQIKASFTKSLMLTVKQFGHTMLDIKDESYLVTPPPLHIEGILVASPFVELEGKSYIQSSTGLLCVIEFSGRGYFSGKKNSFKARIYKDSKDSKDKEKALYTISGQWSGSSKIIKANKKEESRLFYDAARIPAEHLNVKPLEEQHPLESRKAWYDVAGAIKLGDFNLIAKTKTELEETQRELRKEEEAKGISWQRRWFKDFDYSVTPEEGALVPEKDDTFLKLASALNLSTKNAPSGTLVGDKEDRKEDLSSIHWRFQRELWDEEKEIV","C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C","C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",7.26 | |
| "2brb","VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKCPENIKKEICINKMLNXENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAK","OCCNC1NCNC2OC(C3CCCCC3)C(C3CCCCC3)C12","OCCNC1NCNC2OC(C3CCCCC3)C(C3CCCCC3)C12",4.86 | |
| "2d3u","MSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAAXRAAKLQDXTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLXSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH","CC1CCCCC1S(O)(O)NC1CC(C2CCC(CN)CC2)SC1C(O)O","CC1CCCCC1S(O)(O)NC1CC(C2CCC(CN)CC2)SC1C(O)O",6.92 | |
| "2dm5","EASSTGRNFNVEKINGEWHTIILASDKREKIEDNGNFRLFLEQIHVLEKSLVLKFHTVRDEEXSELSMVADKTEKAGEYSVTYDGFNTFTIPKTDYDNFLMAHLINEKDGETFQLMGLYGREPDLSSDIKERFAQLCEEHGILRENIIDLSNANR","OCCCCCCCCO","OCCCCCCCCO",2.99 | |
| "2fvd","ENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR","COC1CCC(F)C(F)C1C(O)C1CNC(NC2CCN(S(C)(O)O)CC2)NC1N","COC1CCC(F)C(F)C1C(O)C1CNC(NC2CCN(S(C)(O)O)CC2)NC1N",8.52 | |
| "2hb1","MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHE","OC(O)COC1C(Br)CSC1C(O)O","OC(O)COC1C(Br)CSC1C(O)O",3.8 | |
| "2iwx","ASETFEFQAEITQLMSLIINTVYSNKEIFLRELISNASDALDKIRYKSLSDPKQLETEPDLFIRITPKPEQKVLEIRDSGIGMTKAELINNLGTIAKSGTKAFMEALSAGADVSMIGQFGVGFYSLFLVADRVQVISKSNDDEQYIWESNAGGSFTVTLDEVNERIGRGTILRLFLKDDQLEYLEEKRIKEVIKRHSEFVAYPIQLVVTKEV","OC1CCCCCCCCCO[C@H](O)C2C(O)CC(O)C(Cl)C2C1","OC1CCCCCCCCCO[C@H](O)C2C(O)CC(O)C(Cl)C2C1",6.68 | |
| "2j78","KKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVRFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIVKDSGYWYSNVVKNNGLE","OC[C@H]1NC(NO)[C@H](O)[C@@H](O)[C@@H]1O","OC[C@H]1NC(NO)[C@H](O)[C@@H](O)[C@@H]1O",6.42 | |
| "4ubp","HLNPAEKEKLQIFLASELLLRRKARGLKLNYPEAVAIITSFIMEGARDGKTVAMLMEEGKHVLTRDDVMEGVPEMIDDIQAEATFPDGTKLVTVHNPIYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVEVNKELLFDRAEGIGRRLNIPSGTAARFEPGEEMEVELTELGGNREVFGISDLTNGSVDNKELILQRAKELGYKGVKINRQQYAESYGPTVGDEVRLADTDLWIEVEKDYTTYGDEVNFGGGKVLREGMGENGTYTRTENVLDLLLTNALILDYTGIYKADIGVKDGYIVGIGKGGNPDIMDGVTPNMIVGTATEVIAAEGKIVTAGGIDTHVHFINPDQVDVALANGITTLFGGGTGPAEGSKATTVTPGPWNIEKMLKSTEGLPINVGILGKGHGSSIAPIMEQIDAGAAGLXIHEDWGATPASIDRSLTVADEADVQVAIXSDTLNEAGFLEDTLRAINGRVIHSFHVEGAGGGHAPDIMAMAGHPNVLPSSTNPTRPFTVNTIDEHLDMLMVCHHLKQNIPEDVAFADSRIRPETIAAEDILHDLGIISMMSTDALAMGRAGEMVLRTWQTADKMKKQRGPLAEEKNGSDNFRLKRYVSKYTINPAIAQGIAHEVGSIEEGKFADLVLWEPKFFGVKADRVIKGGIIAYAQIGDPSASIPTPQPVMGRRMYGTVGDLIHDTNITFMSKSSIQQGVPAKLGLKRRIGTVKNCRNIGKKDMKWNDVTTDIDINPETYEVKVDGEVLTCEPVKELPMAQRYFL","CC(O)NO","CC(O)NO",5.59 | |