seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
QGLVYCAEANPVSFNPQVTTTGSTIDIIANQLYDRLISIDPVTAEFKSELATDWKISKDGKSVTFTLRKGVKFHTTAYFTPTREFNADDVIFTFSRLFDVYNPYHFVGDANYPYFQSVGIDQLIRKIVRVSDHQVRFELFNAESSFLANMATDFAVVLSKEYAMALKANNQENLFDQYPVGTGPYIYKEYRRDHLVRFYKNADYWKHEVALEQLVYDITPNGTTRIAKILTKECDVTAHPSSAQLSILAQRDDINVERETNLNIGYWAFNTERPPFDNLKVRQALVHAIDIEKIMQAVYYGNGLRARSILPPTSWAFEPQKNMPIFDPQLAKKLLTEAGYEKGFDMSIWAMPVSRIYNPNARKMAELMQSDLRKIGVNVNIVEYEWNTFIQRIGEHRHDSVLLGWAADTPDPDNFFSPLLSCTATFSGKNPANWCNPEFDLLLTKALDTTDLNLRKQYYDAAQSMIIEQLPLYPIAHGMRFQASSADVEGITLGPFGAISLANARKK | OC(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)O | 76 | 4.119186 | [NH3+]CC(=O)N[C@@H](CCC(=O)O)C(=O)O | -1.530165 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | Cc1cc(C)nc(n1)Sc1c(F)c(F)c(c(c1F)F)S(=O)(=O)N | 0.29 | 6.537602 | Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1 | 0.02023 |
MKLFAQGTSLDLSHPHVMGILNVTPNSLIDAVKHANLMINAGATIIDVGGESTRPGAAEVSVEEELQRVIPVVEAIAQRFEVWISVDTSKPEVIRESAKVGAHIINDIRSLSEPGALEAAAETGLPVCLMHMQGNPKTMQEAPKYDDVFAEVNRYFIEQIARCEQAGIAKEKLLLDPGFGFGKNLSHNYSLLARLAEFHHFNLPLLVGMSRKSMIGQLLNVGPSERLSGSLACAVIAAMQGAHIIRVHDVKETVEAMRVVEATLSAKENKRYE | OC(=O)CSc1nc2c([nH]1)c(=O)[nH]c(n2)N | 0.83 | 6.080922 | Nc1nc2nc(SCC(=O)O)[nH]c2c(=O)[nH]1 | -0.272538 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRG | Cc1sc(c(n1)C)CNc1nc(OCCCc2ccc3c(n2)cccc3)nc(c1C)Cl | 0.000008 | 11.086186 | Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1 | 2.936232 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O | 1.2 | 5.920819 | Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1 | -0.375176 |
LDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKG | CO[C@H]1CC=C2[C@]3(C1)[N@H+](CC2)CCC1=C3CC(=O)OC1 | 0.052 | 7.283997 | CO[C@H]1CC=C2CC[N@@H+]3CCC4=C(CC(=O)OC4)[C@]23C1 | 0.498728 |
AGATLSRGPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPSCQFLLRSKGRDFVHSVQET | CC([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1)NC(=O)[C@@H]([NH3+])C)C | 0.043 | 7.366531 | CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 | 0.55164 |
NPNYCFAGKTSSISDLKEVPRKNITLIRGLGAFGEVYEGQVPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILMELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY | Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CC[NH2+]CC1 | 0.0082 | 8.086186 | C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 1.012995 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC[C@@H](CNC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)CC1CCCCC1)O)CC(C)C)C | 0.242 | 6.616185 | CC[C@H](C)CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 | 0.070608 |
NNLGTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGTQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK | OC[C@H]1OCC[C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 221 | 3.655608 | OC[C@H]1O[C@H](O[C@@H]2CCO[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -1.827355 |
ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDK | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1nnc2-c1ncn(c2N)C | 0.3 | 6.522879 | Cn1cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nnc-2c1N | 0.010792 |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYMDDVVDADEYLI | CO[C@@H]1CCN(C[C@@H]1F)c1nccc(n1)Nc1ncc2c(c1)n(c(n2)[C@H](O)C)[C@H](C(F)(F)F)C | 0.0016 | 8.79588 | CO[C@@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@@H]1F | 1.467965 |
KLSLQDVAELIRARACQRVVVMVGAGISTPSGIPDFLQQYDLPYPEAIFELPFFFHNPKPFFTLAKELYPGNYKPNVTHYFLRLLHDKGLLLRLYTQNIDGLERVSGIPASKLVEAHGTFASATCTVCQRPFPGEDIRADVMADRVPRCPVCTGVVKPDIVFFGEPLPQRFLLHVVDFPMADLLLILGTSLEVEPFASLTEAVRSSVPRLLINRDLVGPLAWHPRSRDVAQLGDVVHGVESLVELLGWTEEMRDLVQRET | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)CC1=NC=NC1 | 184.300003 | 3.734475 | CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 | -1.776795 |
SNAGRALRVLVDMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP | O=c1[nH]c(=O)n(cc1CSCP(=O)(O)O)[C@@H]1O[C@H]2[C@@H](C1)O[C@](OC2)(c1ccccc1)P(=O)(O)O | 0.068 | 7.167491 | O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1CSCP(=O)(O)O | 0.424039 |
VMNRLILAMDLMNRDDALRVTGEVREYIDTVAIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESI | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc(=O)[nH]c1=O)COP(=O)(O)O | 12.4 | 4.906579 | O=c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.025385 |
GDIVSEKKPATEVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKHIADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK | O[C@@H]1CCC[C@H](C1)N1C(=NC2=CN=C3C(=CC=N3)[C@@H]12)C | 0.0018 | 8.744727 | CC1=NC2=CN=C3N=CC=C3[C@H]2N1[C@@H]1CCC[C@@H](O)C1 | 1.435172 |
GLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | OCC(=O)COP(=O)(O)O | 3.34 | 5.476254 | O=C(CO)COP(=O)(O)O | -0.660178 |
QCTVQVRLELGHRAQLRKKPTTEGFTHDWMVFVRGPEQCDIQHFVEKVVFWLHDSFPKPRRVCKEPPYKVEESGYAGFIMPIEVHFKNKEEPRKVCFTYDLFLNLEGNPPVNHLRCEKLTFNNPTTEFRYKLLRAGGVMVM | Ic1ccc(cc1)C(=O)Nc1ccc2=N[C@H](N=c2c1)C[NH+]1CCCCC1 | 2.6 | 5.585027 | O=C(Nc1ccc2c(c1)=N[C@H](C[NH+]1CCCCC1)N=2)c1ccc(I)cc1 | -0.590446 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | COc1ccc(cc1)c1nsc(c1C(=O)NC(=N)NCc1cc(C)c(c(c1)Cl)NC(=O)C)C | 0.02 | 7.69897 | COc1ccc(-c2nsc(C)c2C(=O)NC(=N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1 | 0.764759 |
PQITLWKRPLVTIKIGGQLKEALLNTGADDTVIEDMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF | NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2 | 0.0036 | 8.443698 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 1.242188 |
RTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAMH | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C | 0.04 | 7.39794 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 0.571775 |
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQ | OC(=O)[C@@H]1CCC[NH2+]1 | 0.25 | 6.60206 | O=C(O)[C@@H]1CCC[NH2+]1 | 0.061553 |
AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDTGTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTASDATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRNFTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGREDFKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIGGWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGANPNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKVAYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNGVNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWENGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQAKGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAGV | OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=S)C)O)O)O)C | 0.25 | 6.60206 | CC(=S)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H]3SC(C)=N[C@@H]3[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.061553 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Nc1ncc(s1)Cc1ccccc1 | 16 | 4.79588 | Nc1ncc(Cc2ccccc2)s1 | -1.096351 |
SGSANFAGVEYPLLPLDQHTPLLFQWFERNPSRFGENQIPIINTQQNPYLNNIINAAIIEKERTIGVLVDGNFSAGQKKALAKLEKQYENIKVIYNSDLDYSMYDKKLSDIYLENIAKIEAQPANVRDEYLLGEIKKSLNEVLKNNPEESLVSSHDKRLGHVRFDFYRNLFLLKGSNAFLEAGKHGCHHLQPGGGCIYLDADMLLTGKLGTLYLPDGIAVHVSRKGNSMSLENGIIAVNRSEHPALKKGLEIMHSKPYGDPYIDGVCGGLRHYFNCSIRHNYEEFCNFIEFKHEHIFMDTSSLTISSWR | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 1.9 | 5.721246 | 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 | -0.503118 |
KDWTQYVNPLMGSQSTFELSTGNTYPAIARPWGMNFWTPQTGKMGDGWQYTYTANKIRGFKQTHQPSPWINDYGQFSIMPIVGQPVFDEEKRASWFAHKGEVATPYYYKVYLAEHDIVTEMTPTERAVLFRFTFPENDHSYVVVDAFDKGSYIKIIPEENKIIGYTTRNSGGVPENFKNYFIIEFDKPFTYKATVENGNLQENVAEQTTDHAGAIIGFKTRKGEQVNARIASSFISFEQAAANMNELGKDNIEQLAQKGKDAWNQVLGKIEVEGGNLDQYRTFYSCLYRSLLFPRKFYELDANGQPIHYSPYNGQVLPGYMFTDTGFWDTFRCLFPLLNLMYPSVNKEMQEGLINTYLESGFFPEWASPGHRGCMVGNNSASILVDAYMKGVKVDDIKTLYEGLIHGTENVHPEVSSTGRLGYEYYNKLGYVPYDVKINENAARTLEYAYDDWCIYRLAKELKRPKKEISLFAKRAMNYKNLFDKESKLMRGRNEDGTFQSPFSPLKWGDAFTEGNSWHYTWSVFHDPQGLIDLMGGKEMFVTMMDSVFAVPPIFDDSYYGQVIHEIREMTVMNMGNYAHGNQPIQHMIYLYDYAGQPWKAQYWLRQVMDRMYTPGPDGYCGDEDNGQTSAWYVFSALGFYPVCPGTDEYVMGTPLFKKATLHFENGNSLVIDAPNNSTENFYIDSMSFNGADHTKNYLRHEDLFKGGTIKVDMSNRPNLNRGTKEEDMPYSFSKE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](c2n1ccn2)O | 140 | 3.853872 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | -1.700252 |
EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP | NC(=O)c1ccc(cc1)c1cccc(c1)C(=O)O | 350 | 3.455932 | NC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1 | -1.955363 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR | Clc1ccc(s1)C(=O)N[C@H]1C[N@@H+](C[C@@H]1O)CC(=O)Nc1ccc(cc1F)n1ccccc1=O | 0.01 | 8 | O=C(C[N@@H+]1C[C@H](O)[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F | 0.957743 |
MELHILEHRVRVLSVARPGLWLYTHPLIKLLFLPRRSRCKFFSLTETPEDYTLMVDEEGFKELPPSEFLQVAEATWLVLNVSSHSQAAGVTKIARSVIAPLAEHHVSVLMLSTYQTDFILVREQDLSVVIHTLAQEFDIYREVGGEPVPVTRDTQHGPSPTVHPIQSPQNRFCVLTLDPETLPAIATTLIDVLFYSHSTPKESSPEPSSITFFAFSLIEGYISIVMDAETQKKFPSDLLLTSSSGELWRMVRIGGQPLGFDECGIVAQIAGPLAAADISAYYISTFNFDHALVPEDGIGSVIEVLQRRQ | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 5.5 | 5.259637 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -0.799046 |
MPFHNPFIKDGQIKFPDGSSIVAHVERWAKVRGDKLAYRFLDFSTERDGVPRDLTWAQFSARNRAVAARLQQVTQPGDRVAILCPQNLDYLVAFFGALYAGRIAVPLFDPSEPGHVGRLHAVLDNCHPSAILTTTEAAEGVRKFFRTRPANQRPRVIAVDAVPDDVASTWVNPDEPDETTIAYLQYTSGSTRIPTGVQITHLNLATNVVQVIEALEGEEGDRGLSWLPFFHDMGLITALLAPMIGHYFTFMTPAAFVRRPERWIRELARKEGDTGGTISVAPNFAFDHAAARGVPKPGSPPLDLSNVKAVLNGSEPISAATVRRFNEAFGPFGFPPKAIKPSYGLAEATLFVSTTPSAEEPKIITVDRDQLNSGRIVEVDADSPKAVAQASAGKVGIAEWAVIVDAESATELPDGQVGEIWISGQNMGTGYWGKPEESVATFQNILKSRTNPSHAEGATDDATWVRTGDYGAFYDGDLYITGRVKDLVIIDGRNHYPQDLEYSAQEASKAIRTGYVAAFSVPANQLPDEVFENAHSGIKRDPDDTSEQLVIVAERAPGAHKLDIGPITDDIRAAIAVRHGVTVRDVLLTAAGAIPRTSSGKIGRRACRAAYLDGSLRAGKVANDFPDATD | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 36 | 4.443697 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.322128 |
QLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C | 0.0051 | 8.29243 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 1.145213 |
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEASAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | Clc1cc(c2ccccc2Cl)c2c(c1)n(Cc1cc(C)c(c(c1)C)F)c(n2)N1CC[NH2+]CC1 | 0.12 | 6.920819 | Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F | 0.265902 |
RKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHPERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKTHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH | ONC(=O)COP(=O)(O)O | 500 | 3.30103 | O=C(COP(=O)(O)O)NO | -2.054668 |
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLVTIRSESTFKNTEISFKLGVEFDEETVDGRKVKSIITLDGGALVQVQKWDGKSTTIKRKRDGDKLVVECVMKGVTSTRVYERA | CCCCCCCC/C=C\CCCCCCCC(=O)O | 0.3 | 6.522879 | CCCCCCCC/C=C\CCCCCCCC(=O)O | 0.010792 |
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](Sc2ccc(cc2)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1ccc(c(c1)C)F)O | 23 | 4.638272 | Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(C)c4)nn3)[C@H]2O)cc1 | -1.19739 |
MQLTPFLILLRKTLEQLQEKDTGNIFSEPVPLSEVPDYLDHIKKPMDFFTMKQNLEAYRYLNFDDFEEDFNLIVSNCLKYNAKDTIFYRAAVRLREQGGAVLRQARRQAEKM | CC(=O)[C@@H]1C=Nc2c1cccc2C | 29 | 4.537602 | CC(=O)[C@@H]1C=Nc2c(C)cccc21 | -1.261927 |
PVPSRARVYTDVNTHRPSEYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVV | O=C(CC(=O)Nc1cccc(c1)C(=O)O)NCCC[NH2+]Cc1ccc(c(c1)Cl)c1ccccc1 | 1.64 | 5.785156 | O=C(CC(=O)Nc1cccc(C(=O)O)c1)NCCC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1 | -0.462147 |
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE | CSC[S@@](=O)C | 250 | 3.60206 | CSC[S@](C)=O | -1.861684 |
SGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG | COc1ccc(cc1)c1cccc2n1nc(n2)Nc1ccc(cc1)N1CC[NH+](CC1)C | 0.0006 | 9.221848 | COc1ccc(-c2cccc3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nn23)cc1 | 1.741044 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPANIIGRNLLTQIGATLNF | COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1C[C@@H]2[C@H](C1)CCO2)O)C[C@H]1CCC(=O)N1 | 0.00065 | 9.187087 | COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1 | 1.718759 |
MLEQPYLDLAKKVLDEGHFKPDITHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O | 4 | 5.39794 | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 | -0.710383 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | NC(=N)C1=CC=C2C(=NC(=N2)c2ccccc2O)C1 | 63 | 4.200659 | N=C(N)C1=CC=C2N=C(c3ccccc3O)N=C2C1 | -1.477934 |
RTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFLYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQSALVKNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWR | O=C(c1ccccc1)Nn1c(=O)c(=O)[nH]c2c1cc(n1cncc1)c(c2)C(F)(F)F | 0.166 | 6.779892 | O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21)c1ccccc1 | 0.175557 |
MKFPVVDLSKLNGEERDQTMALINEACENWGFFEIVNHGLPHDLMDKIEKMTKDHYKTCQEQKFNDMLKSKGLDNLETEVEDVDWESTFYVRHLPQSNLNDISDVSDEYRTAMKDFGKRLENLAEDLLDLLCENLGLEKGYLKKVFHGTKGPTFGTKVSNYPPCPKPEMIKGLRAHTDAGGIILLFQDDKVSGLQLLKDGDWIDVPPLNHSIVINLGDQLEVITNGKYKSVLHRVVTQQEGNRMSVASFYNPGSDAEISPATSLVEKDSEYPSFVFDDYMKLYAGVKFQPKEPRFAAMK | OC(=O)c1ccccn1 | 2.8 | 5.552842 | O=C(O)c1ccccn1 | -0.611079 |
MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQLVPR | COc1c(/C=C/C(=O)N2[NH2+]Cc3c([C@@H]2CC(C)C)cccc3)cc(cc1OC)Cc1cnc(nc1N)N | 0.0069 | 8.161151 | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2[NH2+]Cc3ccccc3[C@@H]2CC(C)C)c1OC | 1.061053 |
DNQFYSVEVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLSRPFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTACTNFMMTPYVVTRYYRAPEVILGMGYAANVDIWSVGCIMGELVKGCVIFQGTDHIDQWNKVIEQLGTPSAEFMAALQPTVRNYVENRPKYPGIKFEELFPDWIFPSESERDKIKTSQARDLLSKMLVIDPDKRISVDEALRHPYITVWYDPAEAEAPPPQIYDAQLEEREHAIEEWKELIYKEVMDW | O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1 | 0.0046 | 8.337242 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 1.173942 |
PRYLKGALKDVVQLSLRRPSLRASRQRPIISLRERILEFNKRNITAIIAVYKRKSPSGLDVERDPIEYAKFMERYAVGLVILTEEKYFNGSYEDLRKIASSVSIPILMWDFIVKESQIDDAYNLGADTVGLIVKILTERELESLLEYARSYGMEPAIVINDEEDLDIALRIGARIIIISSRDLETLEINKENQRKLISMIPSNVVKVAASGISERNEIEELRKLGVNAFEIGSSLMRNPEKIKELIL | Clc1cc(Cl)c2c(c1)n[nH]n2 | 39.299999 | 4.405607 | Clc1cc(Cl)c2n[nH]nc2c1 | -1.346546 |
IAGGEAITTGGSRCSLGFNVSVNGVAHALTAGHCTNISASWSIGTRTGTSFPNNDYGIIRHSNPAAADGRVYLYNGSYQDITTAGNAFVGQAVQRSGSTTGLRSGSVTGLNATVNYGSSGIVYGMIQTNVCAQPGDSGGSLFAGSTALGLTSGGSGNCRTGGTTFYQPVTEALSAYGATVL | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C | 0.05 | 7.30103 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 0.509648 |
EEAMFNPQLMIQTPKEEGANVLTTEALLQHLDSALQASRVHVYMYNRQWKLEHLCYKSGELITETGYMDQIIEYLYPCLIITPLDCFWEGAKLQSGTAYLLGKPPLRWTNFDPLEFLEELKKINYQVDSWEEMLNKAEVGHGYMDRPCLNPADPDCPATAPNKNSTKPLDMALVLNGGCHGLSRKYMHWQEELIVGGTVKNSTGKLVSAHALQTMFQLMTPKQMYEHFKGYEYVSHINWNEDKAAAILEAWQRTYVEVVHQSVAQNSTQKVLSFTGT | CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCC(=O)O)C)C | 0.37 | 6.431798 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.047598 |
VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNANDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNYGTLTKFTLVLYGTA | NC(=N)NCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N | 0.000006 | 11.259637 | CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1 | 3.047427 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLMTQIGATLNF | O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 | 0.000086 | 10.065501 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 2.281892 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C(/C=C(/C(F)(F)F)\C)N[C@H]([C@@H](CN(S(=O)(=O)c1cc(F)c(cc1F)F)Cc1cccs1)O)Cc1ccccc1 | 0.053 | 7.275724 | C/C(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F | 0.493425 |
WRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP | NS(=O)(=O)c1ccc(s1)c1nnn(c1)c1cccc2c1cccc2 | 0.101 | 6.995678 | NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1 | 0.313894 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVESQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | CCCN(C(=O)c1cccc(c1)C(=O)N[C@H]([C@H](C[C@H](C(=O)Nc1ccc(cc1)F)C)[NH3+])Cc1ccccc1)CCC | 0.026 | 7.585027 | CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H]([NH3+])C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1 | 0.691712 |
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTKSPFVIYDMNSIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | COc1ccc2c(c1)onc2c1c(C)n(c2c1ccc(c2)OC(F)(F)F)Cc1cc(ccc1Cl)O[C@@H](C(=O)O)C | 0.001 | 9 | COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1 | 1.598822 |
PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMALMAFALGWRSYRQSSANLLYFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKVLLLLSTIPKDGLKSQALFDAIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK | OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C | 0.091 | 7.040958 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | 0.342922 |
KYNLKMGMTAGTSQNEYKAAEVFAKELKKRSNGEIELKLYPNAQLGKDDLAMMQQLEGGALDFTFAETGRFSTFFPEAEVFTLPYMIKDFNHMKKAVNTKFGKDLFKKVHDKKGMTVLAQAYNGTRQTTSNKAIKSLADMKGMKLRVPGAAANLAYAKYTEAAPTPMAFSEVYLALQTNAVDGQENPLSTIKAQKFYEVQKYLAMTNHILNDQLYLVSNITMEELPENLQKVVKESAEVAAEYHTKLFMDEEKSLKDFFKSKGVTITEPNLVDFKKAMKPFYDEYIKKNGKVGENAIKAIEAVRL | OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.0455 | 7.341989 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.535906 |
ICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGQSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE | OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 1.2 | 5.920819 | CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.375176 |
GDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR | O=c1cc(CP(=O)(O)O)c2c([nH]1)cccc2 | 190.199997 | 3.720789 | O=c1cc(CP(=O)(O)O)c2ccccc2[nH]1 | -1.785569 |
LGTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGGSGQNPGTIPGTQESIASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKRIGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRKDGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTVQRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVGPGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHEGSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK | OC[C@H]1OC=C[C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O | 111 | 3.954677 | OC[C@H]1O[C@H](O[C@@H]2C=CO[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | -1.635628 |
TKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDLQFKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSAETR | Nc1nnc(s1)S(=O)(=O)N | 0.323 | 6.490798 | Nc1nnc(S(N)(=O)=O)s1 | -0.009775 |
GPAEAGITGTWSDQLGDTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNSKNAHSATTWSGQYVGGADAKINTQWLLTSGTTNANAWKSTLVGHDTFTKVK | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.1 | 7 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 0.316664 |
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV | O=C(c1cc(Oc2ccc(cc2)C(=N)N)nc(c1)Oc1ccc(cc1)C(=N)N)N[C@@H]1CC[C@H](CC1)[NH3+] | 0.04 | 7.39794 | N=C(N)c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H]([NH3+])CC3)cc(Oc3ccc(C(=N)N)cc3)n2)cc1 | 0.571775 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | C[C@@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N | 0.00003 | 10.522879 | C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21 | 2.575107 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV | O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=O)[nH]c1=O | 2.7 | 5.568636 | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1 | -0.600953 |
EPEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPNECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNDALLKVKYGEAYTDTYHSYANKLLRTQESACNCIGGNCYLMITDGSASGVSECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTDTYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMESKIGRWYSRTMSKTERMGMGLYVKYDGDPWADSDALAFSGVMVSMKEPGWYSFGFEIKDKECDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL | CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CC | 0.49135 | 6.308609 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O | -0.126572 |
LHYLSGFGNEFASEALPGALPVGQNSPQKAPYGLYAELLSGTAFTMARSELRRTWLYRIRPSALHPRFERLARQPLGGPLGGINPNRLRWSPQPIPAEPTDFIEGWLPMAANAGAEKPAGVSIYIYRANRSMERVFFNADGELLLVPEQGRLRIATELGVMEVEPLEIAVIPRGMKFRVELLDGQARGYIAENHGAPLRLPDLGPIGSNGLANPRDFLTPVAHYEEAEGPVQLVQKFLGEHWACELQHSPLDVVAWHGSNVPYKYDLRRFNTIGTVSFDHPDPSIFTVLTSPTSVHGMANMDFVIFPPRWMVAENTFRPPWFHRNLMNEFMGLINGAYDAKAEGFLPGGASLHGVMSAHGPDAETCEKAIAADLAPHKIDNTMAFMFETSQVLRPSLQALECPQLQADYDSCWATLPSTFNPNRR | OC(=O)Cc1cc(O)ccc1O | 15.8 | 4.801343 | O=C(O)Cc1cc(O)ccc1O | -1.092849 |
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYETLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | COc1cc(O)c(cc1C(C)C)C(=O)N1Cc2c(C1)cccc2 | 0.015 | 7.823909 | COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C | 0.844854 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEH | C(CCCOc1ccc(cc1)c1ncc[nH]1)CCCOc1ccc(cc1)c1ncc[nH]1 | 202.600006 | 3.693361 | c1c[nH]c(-c2ccc(OCCCCCCCOc3ccc(-c4ncc[nH]4)cc3)cc2)n1 | -1.803153 |
MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK | ONC(=O)COP(=O)(O)O | 0.039 | 7.408936 | O=C(COP(=O)(O)O)NO | 0.578824 |
GSGMDEIVKVLSQHDRILVVGHIMPDGDCVSSVLSLTLGLEKLGKEVKAAVDYKIPYVFEKFPYIDKIEENPNFDPELLVVVNASSPDRIGKFQDLLDKVPSVVIDHHSTNTNFGNWNWVDPSFAATAQMIFRINKALGVEYDSNLATLNYLGIATNTGFFRHSNADVRVFEDAYKLVKMGADAHFVAKEILENKRFEQFKLFAEVLERLQLLENGKIAYSYIDYDTYLRHNCTDEDSAGFVGELRSIRGVEVAVLFMEFPRGKIHVSMRSKDWFNVNEVAFELGGGGHPRAAGVTFEGKKIEEVIPRVINHLLKKFKEGVES | N=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)O | 0.191 | 6.718966 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O)O[C@@H](n5cnc6c(N)ncnc65)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 | 0.136499 |
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQLPPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFNSNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAERQQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLIDAPHLPEGEAVFSITEKGIED | Nc1nc2c(s1)cccc2 | 730 | 3.136677 | Nc1nc2ccccc2s1 | -2.160031 |
KPVVAIVGRPNVGKSTIFNRIAGERISRIYSSAEWLNYDFNLIDTGGPFLAQIRQQAEIAMDEADVIIFMVNGREGVTAADEEVAKILYRTKKPVVLAVNKLMRANIYDFYSLGFGEPYPISGTHGLGLGDLLDAVAEHFKNIPETKYNEEVIQFCLIGRPNVGKSSLVNAMLGEERVIVSNDAVDTSFTYNQQEFVIVDTAGMRKKGKVYETTEKYSVLRALKAIDRSEVVAVVLDGEEGIIEQDKRIAGYAHEAGKAVVIVVNKWDAVDKDESTMKEFEENIRDHFQFLDYAPILFMSALTKKRIHTLMPAIIKASENHSLRVQTNVLNDVIMDAVAMNPTPTHNGSRLKIYYATQVSVKPPSFVVFVNDPELMHFSYERFLENRIRDAFGFEGTPIKIFARAR | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O | 8 | 5.09691 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 | -0.903367 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC(C)C)[NH3+] | 1.1 | 5.958607 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -0.350951 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1cc(OC)cc(c1C(=O)N)N | 1.44 | 5.841638 | COc1cc(N)c(C(N)=O)c(OC)c1 | -0.425938 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | CCOc1cc(ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@@H](C(=O)N2C)CC)[C@@H]1CC[N@H+](CC1)C | 0.054 | 7.267606 | CCOc1cc(C2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C | 0.488221 |
EEILEKLRSIVSVGDPKKIGQGASGTVYTAMDQEVAIKQMNLKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRNIKSDNILLGMDGSVKLTDFGFCAQITPEQSKRSEMVGTPYWMAPEVVTRKAYGPKVDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEATKNNHG | CNc1ncc2c(n1)n(CCC[NH3+])c(=O)c(c2)c1ccc(cc1Cl)n1ccnc(c1=O)C | 0.0046 | 8.337242 | CNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCC[NH3+])c2n1 | 1.173942 |
ADCGLRPLFEKKSLEDKTERELLESYIDIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | O=C([C@@H]1C=CCn2n1c(=O)n(c2=O)CCS(=O)(=O)c1ccccc1)N[C@@H]1CC[C@H](CC1)c1cnc([nH]1)N | 1.1 | 5.958607 | Nc1ncc([C@H]2CC[C@H](NC(=O)[C@@H]3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1 | -0.350951 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Clc1ccccc1S(=O)(=O)N([C@H]1C[NH2+]C[C@@H]1N(S(=O)(=O)c1ccccc1Cl)Cc1ccccc1)Cc1ccccc1 | 0.77 | 6.113509 | O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl | -0.251647 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | O=C(N[C@H](C(=O)O)Cc1ccco1)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I | 0.0053 | 8.275724 | O=C(N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)N[C@@H](Cc1ccco1)C(=O)O | 1.134504 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | [NH3+]CCCCNC(=O)[C@@H](N[P@](=O)(CNC(=O)OCc1ccccc1)O)CC(C)C | 4.9 | 5.309804 | CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCCC[NH3+] | -0.766885 |
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR | Nc1cccc(c1)c1[nH]nc(n1)c1ccccc1 | 350 | 3.455932 | Nc1cccc(-c2nc(-c3ccccc3)n[nH]2)c1 | -1.955363 |
DNKVLHVYNWSDYIAPDTLEKFTKETGIKVVYDVYDSNEVLEAKLLAGKSGYDVVVPSNSFLAKQIKAGVYQKLDKSKLPNWKNLNKDLMHTLEVSDPGNEHAIPYMWGTIGIGYNPDKVKAAFGDNAPVDSWDLVFKPENIQKLKQCGVSFLDSPTEILPAALHYLGYKPDTDNPKELKAAEELFLKIRPYVTYFHSSKYISDLANGNICVAIGYSGDIYQAKSRAEEAKNKVTVKYNIPKEGAGSFFDMVAIPKDAENTEGALAFVNFLMKPEIMAEITDVVQFPNGNAAATPLVSEAIRNDPGIYPSEEVMKKLYTFPDLPAKTQRAMTRSWTKIKSG | [NH3+]CCCC[NH3+] | 0.003 | 8.522879 | [NH3+]CCCC[NH3+] | 1.292949 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | ONC(=O)CNS(=O)(=O)c1ccc(cc1)F | 0.0651 | 7.186419 | O=C(CNS(=O)(=O)c1ccc(F)cc1)NO | 0.436173 |
MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDAVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFIVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA | Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CCC2=O)C | 1.4 | 5.853872 | C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O | -0.418095 |
VDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKE | CCCCCCCC/C=C\CCCCCCCC(=O)O | 0.43 | 6.366531 | CCCCCCCC/C=C\CCCCCCCC(=O)O | -0.089439 |
KKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVERTAGSRWELIQTALLNKFTRPQNLKDAILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALLPNICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVESC | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2[NH2+]C[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.05 | 7.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2[NH2+]C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 0.509648 |
THRFVQKVEEMVQNHMTYSLQDVGGDANWQLVVEEGEMKVYRREVEENGIVLDPLKATHAVKGVTGHEVCNYFWNVDVRNDWETTIENFHVVETLADNAIIIYQTHKRVWPASQRDVLYLSVIRKIPALTENDPETWIVCNFSVDHDSAPLNNRCVRAKINVAMICQTLVSEISRDNILCKITYVANVNPGGWAPASVLRAVAKREYPKFLKRFTSYVQEKTAGKPILF | CCCCCc1ccc(cc1CCc1ccccn1)c1ccc(cc1)S(=O)(=O)CCO | 0.3 | 6.522879 | CCCCCc1ccc(-c2ccc(S(=O)(=O)CCO)cc2)cc1CCc1ccccn1 | 0.010792 |
MILHAQAKHGKPGLPWLVFLHGFSGDCHEWQEVGEAFADYSRLYVDLPGHGGSAAISVDGFDDVTDLLRKTLVSYNILDFWLVGYSLGGRVAMMAACQGLAGLCGVIVEGGHPGLQNAEQRAERQRSDRQWVQRFLTEPLTAVFADWYQQPVFASLNDDQRRELVALRSNNNGATLAAMLEATSLAVQPDLRANLSARTFAFYYLCGERDSKFRALAAELAADCHVIPRAGHNAHRENPAGVIASLAQILRF | OC(=O)CCC(=O)C1=CC=C[C@H]([C@@H]1C(=O)O)O | 28 | 4.552842 | O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O | -1.252157 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK | COc1cc(ccc1Nc1nc(c(s1)C(=O)c1ccccc1)N)N1CC[NH+](CC1)C | 0.383 | 6.416801 | COc1cc(N2CC[NH+](C)CC2)ccc1Nc1nc(N)c(C(=O)c2ccccc2)s1 | -0.057213 |
SLPADILYEDQQCLVFRDVAPQAPVHFLVIPKKPIPRISQAEEEDQQLLGHLLLVAKQTAKAEGLGDGYRLVINDGKLGAQSVYHLHIHVLGGRQLQWPPG | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 55.900002 | 4.252588 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.444644 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CCC(=O)N)[NH3+] | 0.037 | 7.431798 | NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O | 0.593481 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(c1oc2c(c1C)ccc(c2C)C)NCc1ccc(cc1)S(=O)(=O)N | 0.3667 | 6.435689 | Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C | -0.045104 |
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | COc1ccccc1c1cc(Cl)nc(n1)N | 0.35 | 6.455932 | COc1ccccc1-c1cc(Cl)nc(N)n1 | -0.032127 |
HMRGTLRVGTEATFPPFGFKDENGKLVGFDIDLAKAIAKKLGVKVEFKPMDFDGIIPALQSGKIDVVIAGMTITEERKKQVDFSDPYFEAGQAIVVKKGNDSIKSLEDLKGKKVGVQLGSTSEQHVKKVAKDAGVKVKKFDNFSEAFQELKSGRVDAVVTDNAVALAYVKQNPNAGVKIVGETFSGEPYGIAVRKGNSELLEKINKALEEMKKDGTYDKIYEKWFG | NC(=N)NCCC[C@@H](C(=O)O)[NH3+] | 5.73 | 5.241846 | N=C(N)NCCC[C@H]([NH3+])C(=O)O | -0.810452 |
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI | N#Cc1cccc(n1)c1ccc(c(c1)C(F)(F)F)OCCC[N@@H+]1CC[N@H+](CC1)C | 0.058 | 7.236572 | C[NH+]1CC[NH+](CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1 | 0.468325 |
LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI | CCCCCCCCCCCCCCCCCC(=O)O | 0.12 | 6.920819 | CCCCCCCCCCCCCCCCCC(=O)O | 0.265902 |
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYCDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG | CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@@H](CC1)NC(=O)c1nccnc1C(=O)O | 4,100 | 2.387216 | CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@@H](NC(=O)c2nccnc2C(=O)O)CC1 | -2.640494 |
QAWQPGVAMPNLYKMQRMLLEKCDLQNYGENAVIPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPRTKHVTKENDSKEGFFTYLCGFIKQKLALGGSIAVKITEHSWNADLYKLMGHFSWWTAFVTNVNASSSEAFLIGANYLGKPKEQIDGYTMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKENQINDMIYSLLEKGRLIIRENNRVVVSSDI | C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+] | 5.59 | 5.252588 | C[S@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.803565 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | N=C(NS(=O)(=O)N)CCSCc1ncsc1 | 0.0579 | 7.237321 | N=C(CCSCc1cscn1)NS(N)(=O)=O | 0.468806 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.