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
|
|---|---|---|---|---|---|
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O | 0.79 | 6.102373 | Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1 | -0.258786 |
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C | 1.5 | 5.823909 | Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1C=C1 | -0.437303 |
MGAYNEWKKALFKPADVILDPKTADPILLVSEDQRSVERAKEPQDLPDNPERFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPALE | C/C(=CCCP(=O)(O)OP(=O)(O)O)/CO | 0.51 | 6.29243 | CC(=CCCP(=O)(O)OP(=O)(O)O)CO | -0.136944 |
MGAYNEWKKALFKPADVILDPKTADPILLVSEDQRSVERAKEPQDLPDNPERFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTPENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNAVDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPALE | C/C(=CCO[P@@](=O)(O)OP(=O)(O)O)/CO | 3.3 | 5.481486 | CC(=CCO[P@@](=O)(O)OP(=O)(O)O)CO | -0.656823 |
GPMTPEQRLLKQKIEEAERAQRTIQEVRKSLPVYAYRDAFLDAVKEYQVLILVGETGSGKTTQIPQYLHEAGYTKGNRKIACTQPRRVAAMSVAARVADEMGVRLGHEVGYSIRFEDCTSEKTILKYMTDGMLLREMVTSPDLADYSCIMIDEAHERTVHTDILLALIKDLTRARPELRLIISSATLNAEKFSAYFDDAPIFNVPGRVHPVEVYYTSAPESNYLEAALVTVFQIHATQPEGDILVFLTGQEEIERACERVEEIRRKLGKRVPEIIALPIYSNMPSEMQAKIFEPTPPGARKVVFSTNIAETSLTIDGIVYVIDSGYVKENTFSPVGTTGQSTLAVVPCSRAAANQRMGRAGRVKPGKCFRLYTKYAYLSEMDESPTPEIQRTSLSSVVLQLKALGIDDLLGFDFLDPPPTELLIKSLNMLYALGALNSAGQLTRVGRQMGEFPTEPMLAKALIAATQEGCVSEVLTIVSMLGEVGTLFFRPKDKKVHADSARARFTVRDGGDHLTLLNIYNQWVEAEYSPIWARENFLAQRSLTRARDVRDQLAKLCDRILDGSEASCGGVNNPTPILRALTAAFFLNAARLNRAGDGYRTLKNNITVYVHPSSVVRGMDPPPKVIIYHELVVTSKEYVRSVIPVEPRWLSEFGA | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 0.179 | 6.747147 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.154565 |
MSDWSGSVPANAENGKSTGLILKQGDTISVVAHGWVKYGRDNVEWAAPDGPVPNNPQPSSIATLVAKIANKKFAIGNGVLHKTVPVDGELILLFNDVPGTFGDNSGEFQVEVIIESRYSPLK | c1cc(c(cc1NC(=S)NCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O | 62.700001 | 4.202733 | O=C1C=CC2=C(C1)Oc1cc(O)ccc1C2c1ccc(NC(=S)NCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1C(=O)O | -1.476605 |
MSDWSGSVPANAENGKSTGLILKQGDTISVVAHGWVKYGRDNVEWAAPDGPVPNNPQPSSIATLVAKIANKKFAIGNGVLHKTVPVDGELILLFNDVPGTFGDNSGEFQVEVIIESRYSPLK | CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O | 520 | 3.283997 | CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.065587 |
MGTISDVKTNVQLLKGRVDNISTLDSEIKKNSDGMEAAGVQIQMVNESLGYVRSQFLKLKTSVEKANAQIQILTRSWEEVSTLNAQIPELKSDLEKASALNTKIRALQGSLENMSKLLKRQNDILQVVSQGWKYFKGNFYYFSLIPKTWYSAEQFCVSRNSHLTSVTSESEQEFLYKTAGGLIYWIGLTKAGMEGDWSWVDDTPFNKVQSVRFWIPGEPNNAGNNEHCGNIKAPSLQAWNDAPCDKTFLFICKRPYVPSEP | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O | 0.22 | 6.657578 | O=S(=O)(O)N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O | 0.097144 |
GSHMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEKEERDRA | Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(c3OC)OC | 28.9 | 4.539102 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | -1.260966 |
GSHMGEQVFAVESIRKKRVRKGKVEYLVKWKGWPPKYSTWEPEEHILDPRLVMAYEEKEERDRA | Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 8.1 | 5.091515 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | -0.906826 |
MGSSHHHHHHSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKSTTV | CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(c(c3)Cl)Cl | 0.08 | 7.09691 | CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 | 0.378791 |
MGSSHHHHHHSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKSTTV | c1ccc(cc1)CN2CCC(CC2)NC(=O)Nc3cccc(c3)C(F)(F)F | 7 | 5.154902 | O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2)CC1 | -0.866189 |
MGSSHHHHHHSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKSTTV | C[C@@H](O)O[C@H]1CN(CC[C@@H]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3 | 12 | 4.920819 | C[C@@H](O)O[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 | -1.016255 |
MGSSHHHHHHSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKSTTV | CCN1c2c(c(nn2[C@H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c4cccc(c4)C)c5ccc(cc5)F | 0.2 | 6.69897 | CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn([C@@H]3CC=CCC3)c21 | 0.12368 |
MGSSHHHHHHSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKSTTV | CCCN1CCC(CC1)N(Cc2ccc3c(c2)OCO3)C(=O)Nc4cccc(c4)C(F)(F)F | 1 | 6 | CCCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 | -0.324415 |
MGSSHHHHHHSQDLENLYFQGSMNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWAEAAVNLAKSRWYNQTPNRTKRVITTFATGTWDAYKNLRKKLEQLYNRYKDPQDENKIGIDGIQQFCDDLALDPASISVLIIAWKFRAATQCEFSKQEFMDGMTELGCDSIEKLKAQIPKMEQELKEPGRFKDFYQFTFNFAKNPGQKGLDLEMAIAYWNLVLNGRFKFLDLWNKFLLEHHKRSIPKDTWNLLLDFSTMIADDMSNYDEEGAWPVLIDDFVEFARPQIAGTKSTTV | Cc1ccc(cc1)[C@H]2c3c(nn(c3NC(=O)[C@H]2NC(=O)c4cccc(c4)C)c5ccccc5)C | 5.1 | 5.29243 | Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1 | -0.778023 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO | 0.001 | 9 | O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1 | 1.598822 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | C(CCC(C(F)(F)F)(O)O)CCNCCCN | 0.8 | 6.09691 | NCCCNCCCCCC(O)(O)C(F)(F)F | -0.262288 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | C1CCC(CC1)C(=O)NO | 0.41 | 6.387216 | O=C(NO)C1CCCCC1 | -0.076179 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | c1cc(c(cc1C(=O)NCCc2cc(no2)C(=O)NO)Cl)Cl | 0.012 | 7.920819 | O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1 | 0.906981 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | C1CC=C(C1)C(=O)NO | 0.025 | 7.60206 | O=C(NO)C1=CCCC1 | 0.702632 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | CCCc1c(n2ccccc2n1)Nc3ccc(cc3)C(=O)NO | 0.058 | 7.236572 | CCCc1nc2ccccn2c1Nc1ccc(C(=O)NO)cc1 | 0.468325 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | C1CCC(=CC1)C(=O)NO | 0.003 | 8.522879 | O=C(NO)C1=CCCCC1 | 1.292949 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | Cc1ccc(cc1)NC(=O)CN(Cc2ccc(cc2)C(=O)NO)C(=O)c3ccc(cc3)N(C)C | 0.003 | 8.522879 | Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1 | 1.292949 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | c1ccc(cc1)C(=O)NO | 0.144 | 6.841638 | O=C(NO)c1ccccc1 | 0.215141 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3 | 0.06 | 7.221849 | CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2 | 0.458886 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3CCCCC3)C | 0.011 | 7.958607 | Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1 | 0.931207 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | O=C1C(C)NC(=O)C(C)NC(=O)C2[N+](=C(O)C(CCCCCC(O)(O)C3OC3)N1)CCC2 | 0.35 | 6.455932 | CC1NC(=O)C(C)NC(=O)C2CCC[N+]2=C(O)C(CCCCCC(O)(O)C2CO2)NC1=O | -0.032127 |
SNAGGSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLR | CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NCc3ccccc3 | 0.014 | 7.853872 | CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1 | 0.864063 |
IEEEELTLTILRQTGGLGISIAGGKGSTPYKGDDEGIFISRVSEEGPAARAGVRVGDKLLEVNGVALQGAEHHEAVEALRGAGTAVQMRVWRER | O=C([O-])C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C[N+])CO)Cc1ccc(O)cc1)CC(C)C)C(C)C)C(O)C)CO)C(C)C | 5.97 | 5.224026 | CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C[N+])C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)[O-])C(C)C)C(C)O)C(C)C | -0.821876 |
AEWVSTTGNTIPDNAIRAGYDINKKALFIARAVVSGEMTPGKCGTHLEGAHIPFAGKEHIIQNYEVLVYPINALGFLDWQQASNGDVPGNAIDTASGIYIGRVLYSGSLIPCKIHTGFKVAYMGFAGKEHQSKEYEALYKVI | C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O | 500 | 3.30103 | OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | -2.054668 |
AEWVSTTGNTIPDNAIRAGYDINKKALFIARAVVSGEMTPGKCGTHLEGAHIPFAGKEHIIQNYEVLVYPINALGFLDWQQASNGDVPGNAIDTASGIYIGRVLYSGSLIPCKIHTGFKVAYMGFAGKEHQSKEYEALYKVI | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O | 500 | 3.30103 | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | -2.054668 |
MGSSHHHHHHSSGLVPRGSSMEMIEKAPTDLEDRDKAPHLLLLAGIQGDEPGGFNATNLFLMHYSVLKGLVEVVPVLNKPSMLRNHRGLYGDMNRKFAALDKKDPEYPTIQEIKSLIAKPNIDAVLHLHDGGGYYRPVYVDAMLNPKRWGNCFIIDQDEVKGAKFPNLLAFANNTIESINAHLLHPIEEYHLKNTRTAQGDTEMQKALTFYAINQKKSAFANEASKELPLASRVFYHLQAIEGLLNQLNIPFKRDFELNPSSVHALINDKSLWAKISSLPKIPLFNLRPRLNHFPLPHNTKIPQIPIESNAYIVGLVKNKQEVFLKYGNKLMTRLSPFYIEFDPSLEEVKMQIDNKDQMVKIGSVVEVKESFYIHAMDNIRANVIGFSVSNENKPNEAGYTIRFKDFQKRFSLDKQERIYRIEFYKNNAFSGMILVKFV | CC(=O)N[C@H](CCP(=O)(C[C@H](CCC[C@H](C(=O)O)N)C(=O)O)O)C(=O)O | 1.5 | 5.823909 | CC(=O)N[C@H](CCP(=O)(O)C[C@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O | -0.437303 |
SVDMTKTSKGFNNLQHVQNQWGGSSAPWHEGGMWVLGCRSGQNVVALNIKSGDGGRTLTGTMTYVGEGPIGFRATLTQSNTYAVENQWGGSSAPWHPGGTWVIGCRVNQQVVALDIESGDQGATLAGTMTYAGEGPIGFKSQQADGGVYAVENQWGGSSAPWHNGGVWVIGARDQAVVAVSIGSTDSGKTLNGNMTYAGEGPIGFKGNSVAGNNYAVENQWGGTSAPWHPGGIWLLGCRSGQNVVELYITSGDNGNTFHGSMTYSGEGPIGFRAMALPQ | O(CC1C(O)C(OC2C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C(O)O1)C1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(O)C(CO)O1 | 47 | 4.327902 | OCC1OC(OC2C(OCC3OC(O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | -1.396362 |
THLRPYETLGAHADTMDGVTGTRFSVWAPNARRVSVVGQFNYWDGRRHPMRLRKESGIWELFIPGAHNGQLYKYEMIDANGNLRLKSDPYAFEAQMRPETASLICGLPEKVVQTEERKKANQFDAPISIYEVHLGSWRRHTDNNFWLSYRELADQLVPYAKWMGFTHLELLPINEHPFDGSWGYQPTGLYAPTRRFGTRDDFRYFIDAAHAAGLNVILDWVPGHFPTDDFALAEFDGTNLYEHSDPREGYHQDWNTLIYNYGRREVSNFLVGNALYWIERFGIDALRVDAVASMIYRDYSRKEGEWIPNEFGGRENLEAIEFLRNTNRILGEQVSGAVTMAEESTDFPGVSRPQDMGGLGFWYKWNLGWMHDTLDYMKLDPVYRQYHHDKLTFGILYNYTENFVLPLSHDEVVHGKKSILDRMPGDAWQKFANLRAYYGWMWAFPGKKLLFMGNEFAQGREWNHDASLDWHLLEGGDNWHHGVQRLVRDLNLTYRHHKAMHELDFDPYGFEWLVVDDKERSVLIFVRRDKEGNEIIVASNFTPVPRHDYRFGINQPGKWREILNTDSMHYHGSNAGNGGTVHSDEIASHGRQHSLSLTLPPLATIWLVREAE | OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2 | 160 | 3.79588 | OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O | -1.73743 |
MAPTFQTALFFTIISLSFAAPNAKQVRWCAISDLEQKKCNDLVGSCNVPDITLVCVLRSSTEDCMTAIKDGQADAMFLDSGEVYEASKDPYNLKPIIAEPYSSNRDLQKCLKERQQALAKKMIGHYIPQCDEKGNYQPQQCHGSTGHCWCVNAMGEKISGTNTPPGQTRATCERHELPKCLKERQVALGGDEKVLGRFVPQCDEKGNYEPQQFHGSTGYSWCVNAIGEEIAGTKTPPGKIPATCQKHDLVTTCHYAVAMVKKSSAFQFNQLKGKRSCHSGVSKTDGWKALVTVLVEKKLLSWDGPAKESIQRAMSKFFSVSCIPGATQTNLCKQCKGEEGKNCKNSHDEPYYGNYGAFRCLKEDMGDVAFLRSTALSDEHSEVYELLCPDNTRKPLNKYKECNLGTVPAGTVVTRKISDKTEDINNFLMEAQKRQCKLFSSAHGKDLMFDDSTLQLALLSSEVDAFLYLGVKLFHAMKALTGDAHLPSKNKVRWCTINKLEKMKCDDWSAVSGGAIACTEASCPKGCVKQILKGEADAVKLEVQYMYEALMCGLLPAVEEYHNKDDFGPCKTPGSPYTDFGTLRAVALVKKSNKDINWNNIKGKKSCHTGVGDIAGWVIPVSLIRRQNDNSDIDSFFGESCAPGSDTKSNLCKLCIGDPKNSAANTKCSLSDKEAYYGNQGAFRCLVEKGDVAFVPHTVVFENTDGKNPAVWAKNLKSEDFELLCLDGSRAPVSNYKSCKLSGIPPPAIVTREESISDVVRIVANQQSLYGRKGFEKDMFQLFSSNKGNNLLFNDNTQCLITFDRQPKDIMEDYFGKPYYTTVYGASRSAMSSELISACTIKHCSNSLEVLFQ | C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N | 0.0002 | 9.69897 | NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13 | 2.046916 |
GPGSKPFTLPILTIGELSNSRFPVPIDELYTSPNEGVIVQPQNGRSTLDGELLGTTQLVPSNICALRGRINAQVPDDHHQWNLQVTNTNGTPFDPTEDVPAPLGTPDFLANIYGVTSQRNPNNTCRAHDGVLATWSPKFTPKLGSVILGTWEESDLDLNQPTRFTPVGLFNTDHFDQWALPSYSGRLTLNMNLAPSVSPLFPGEQLLFFRSHIPLKGGTSDGAIDCLLPQEWIQHFYQESAPSPTDVALIRYTNPDTGRVLFEAKLHRQGFITVANSGSRPIVVPPNGYFRFDSWVNQFYSLAPM | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0.4 | 6.39794 | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.069304 |
GPGSKPFTLPILTIGELSNSRFPVPIDELYTSPNEGVIVQPQNGRSTLDGELLGTTQLVPSNICALRGRINAQVPDDHHQWNLQVTNTNGTPFDPTEDVPAPLGTPDFLANIYGVTSQRNPNNTCRAHDGVLATWSPKFTPKLGSVILGTWEESDLDLNQPTRFTPVGLFNTDHFDQWALPSYSGRLTLNMNLAPSVSPLFPGEQLLFFRSHIPLKGGTSDGAIDCLLPQEWIQHFYQESAPSPTDVALIRYTNPDTGRVLFEAKLHRQGFITVANSGSRPIVVPPNGYFRFDSWVNQFYSLAPM | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 1.45 | 5.838632 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -0.427865 |
SGFEFHGYARSGVIMNDSGASTKSGAYITPAGETGGAIGRLGNQADTYVEMNLEHKQTLDNGATTRFKVMVADGQTSYNDWTASTSDLNVRQAFVELGNLPTFAGPFKGSTLWAGKRFDRDNFDIHWIDSDVVFLAGTGGGIYDVKWNDGLRSNFSLYGRNFGDIDDSSNSVQNYILTMNHFAGPLQMMVSGLRAKDNDERKDSNGNLAKGDAANTGVHALLGLHNDSFYGLRDGSSKTALLYGHGLGAEVKGIGSDGALRPGADTWRIASYGTTPLSENWSVAPAMLAQRSKDRYADGDSYQWATFNLRLIQAINQNFALAYEGSYQYMDLKPEGYNDRQAVNGSFYKLTFAPTFKVGSIGDFFSRPEIRFYTSWMDWSKKLNNYASDDALGSDGFNSGGEWSFGVQMETWF | O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1 | 50,000 | 1.30103 | OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O | -3.336825 |
MDNKPETSLDNPVHQRSEPGSETGSSLSTITTHHLTVPPGLTPEEFQELSSSIAEFHSYRINPGQCSSLLAQRIHAPVETVWTVVRRFDKPQTYKHFIKSCSVGEDFRMTVGSTRDVTVISGLPAATSTERLDILDDDRHVTGFSIIGGEHRLRNYRSVTTVHGFERDGEIWTVVLESYVVDVPEGNTEEDTRLFADTVVKLNLQKLASVTETLAREAGNGSVNSRDASHRS | CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C | 90 | 4.045757 | CC(=CC(=O)O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C | -1.577239 |
HMSIMKVYCQICRKGDNEELLLLCDGCDKGCHTYCHRPKITTIPDGDWFCPACIAKAS | c1csc(n1)NC(=O)CN | 3,400 | 2.468521 | NCC(=O)Nc1nccs1 | -2.588372 |
MGSSHHHHHHSSGLVPRGSHMKMIIAIVQDQDSQELADQLVKNNFRATKLATTGGFLRAGNTTFLCGVNDDRVDEILSVINQTCGNREQLVSPITPMGGSADSYIPYPVEVEVGGATVFVMPVDAFHQF | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N | 0.109 | 6.962574 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | 0.292671 |
MGSSHHHHHHSSGLVPRGSHMKMIIAIVQDQDSQELADQLVKNNFRATKLATTGGFLRAGNTTFLCGVNDDRVDEILSVINQTCGNREQLVSPITPMGGSADSYIPYPVEVEVGGATVFVMPVDAFHQF | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N | 0.37 | 6.431798 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | -0.047598 |
MGSSHHHHHHSSGLVPRGSHMGVKSLVPQELIEKIKLISPGTELRKALDDIINANFGALIFLVDDPKKYEDVIQGGFWLDTDFSAEKLYELSKMDGAIVLSEDITKIYYANVHLVPDPTIPTGETGTRHRTAERLAKQTGKVVIAVSRRRNIISLYYKNYKYVVNQVDFLISKVTQAISTLEKYKDNFNKLLSELEVLELENRVTLADVVRTLAKGFELLRIVEEIRPYIVELGEEGRLARMQLRELTEDVDDLLVLLIMDYSSEEVEEETAQNILQDFITRREPSPISISRVLGYDVQQAAQLDDVLVSARGYRLLKTVARIPLSIGYNVVRMFKTLDQISKASVEDLKKVEGIGEKRARAISESISSLKHRKTSE | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N | 3 | 5.522879 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@H]1O | -0.630287 |
MGSSHHHHHHSSGLVPRGSHMGTTRMDTFNPQESRLATNFDEAVRAKVERPANVPEDRVYEIDMYALNGIEDGYHEAWKKVQHPGIPDLIWTPFTGGHWIATNGDTVKEVYSDPTRFSSEVIFLPKEAGEKYQMVPTKMDPPEHTPYRKALDKGLNLAKIRKVEDKVREVASSLIDSFAARGECDFAAEYAELFPVHVFMALADLPLEDIPVLSEYARQMTRPEGNTPEEMATDLEAGNNGFYAYVDPIIRARVGGDGDDLITLMVNSEINGERIAHDKAQGLISLLLLGGLDTVVNFLSFFMIHLARHPELVAELRSDPLKLMRGAEEMFRRFPVVSEARMVAKDQEYKGVFLKRGDMILLPTALHGLDDAANPEPWKLDFSRRSISHSTFGGGPHRCAGMHLARMEVIVTLEEWLKRIPEFSFKEGETPIYHSGIVAAVENVPLVWPIAR | CC1([C@@H]2CC[C@]1(C(=O)C2)C)C | 3.1 | 5.508638 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | -0.639417 |
TRRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSLLDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDAPIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMGFCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSISLHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLPALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAGGRLVVVHEGGYSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAAFRDFQRQRLEELAAQFGLCPAQPLQAAR | c1ccc(cc1)NC(=O)CCCCCCC(C(F)(F)F)(O)O | 0.0097 | 8.013228 | O=C(CCCCCCC(O)(O)C(F)(F)F)Nc1ccccc1 | 0.966223 |
TRRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSLLDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDAPIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMGFCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSISLHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLPALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAGGRLVVVHEGGYSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAAFRDFQRQRLEELAAQFGLCPAQPLQAAR | c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | 0.062 | 7.207608 | O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 | 0.449757 |
TRRTAFFFDELCLWHAAGPHALTLPVGGWVQPPAAAGHAESPETKRRLKSLLDVSGLTARLQLRSAPPASDEDLLRVHPAHYLERFKALSDAGGGSLGQDAPIGPGSYEIARLSAGLAIAALDAVLAGEADNAYSLSRPPGHHCLPDQAMGFCFFANIAVAIEAAKARHGVERVAVLDWDVHHGNGTQAIYYRRDDVLSISLHQDGCFPPGYSGAEDIGEDRGRGFNLNVPLLPGGGHDAYMQAMQRIVLPALERFRPQLIVVASGFDANAVDPLARMQLHSDSFRAMTAMVRDAAERHAGGRLVVVHEGGYSEAYVPFCGLAVIEELSGVRSAVRDPLRDFIELQQPNAAFRDFQRQRLEELAAQFGLCPAQPLQAAR | Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O)NO | 0.053 | 7.275724 | Cc1nn(C)c(C)c1/N=N/c1ccc(/C=C/C(=O)NO)cc1 | 0.493425 |
HHHHHHCPSQCSCSGTTVNCKSKSLASVPAGIPTTTRVLYLNDNQITKLEPGVFDRLVNLQTLWLNNNQLTSLPAGLFDSLTQLTILALDSNQLQALPVGVFGRLVDLQQLYLGSNQLSALPSAVFDRLVHLKELLMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIVMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKCP | O=C(NC1C(O)C(OC2C(OC3C(O)C(O)C(O)C(C)O3)C(O)C(O)C(CO)O2)C(CO)OC1O)C | 2.6 | 5.585027 | CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O | -0.590446 |
HHHHHHCPSQCSCSGTTVNCKSKSLASVPAGIPTTTRVLYLNDNQITKLEPGVFDRLVNLQTLWLNNNQLTSLPAGLFDSLTQLTILALDSNQLQALPVGVFGRLVDLQQLYLGSNQLSALPSAVFDRLVHLKELLMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIVMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKCP | O=C(NC1C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C | 160 | 3.79588 | CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O | -1.73743 |
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc(cc(c4O2)F)F)C)(O)O | 0.0015 | 8.823909 | CCS(O)(O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2 | 1.485933 |
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | CN1C(=O)C=C(C(=N1)c2ccccc2Oc3ccccc3)OC | 0.97 | 6.013228 | COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1 | -0.315935 |
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | CNC1=CC(=O)N(N=C1c2ccccc2)C | 160 | 3.79588 | CNc1cc(=O)n(C)nc1-c1ccccc1 | -1.73743 |
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC | 0.0446 | 7.350665 | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12 | 0.541468 |
SHMEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKM | CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F)NS(CC)(O)O)C | 0.0051 | 8.29243 | CCOc1cc(=O)n(C)cc1-c1cc(NS(O)(O)CC)ccc1Oc1ccc(F)cc1F | 1.145213 |
MTQETTTLTGQSPPPVRDWPALDLDGPEFDPVLAELMREGPLTRVRLPHGEGWAWLATRYDDVKAITNDPRFGRAEVTQRQITRLAPHFKPRPGSLAFADQPDHNRLRRAVAGAFTVGATKRLRPRAQEILDGLVDGILAEGPPADLVERVLEPFPIAVVSEVMGVPAADRERVHSWTRQIISTSGGAEAAERAKRGLYGWITETVRARAGSEGGDVYSMLGAAVGRGEVGETEAVGLAGPLQIGGEAVTHNVGQMLYLLLTRRELMARMRERPGARGTALDELLRWISHRTSVGLARIALEDVEVHGTRIAAGEPVYVSYLAANRDPDVFPDPDRIDLDRDPNPHLAYGNGHHFCTGAVLARMQTELLVDTLLERLPGLRLAVPAEQVAWRRKTMIRGPRTLPCTWHHHHHH | c1c(cc(c2c1c(c(cc2O)O)O)O)O | 10.5 | 4.978811 | Oc1cc(O)c2c(O)cc(O)c(O)c2c1 | -0.979078 |
KPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTVPGEGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 6.4 | 5.19382 | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.84124 |
KPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTVPGEGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM | O(C1C(O)C(O)C(O)OC1CO)C1C(OC2C(O)C(O)C(O)C(C)O2)C(O)C(O)C(CO)O1 | 5,500 | 2.259637 | CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | -2.722283 |
KPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTVPGEGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O | 460 | 3.337242 | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | -2.031453 |
KPFTLPILTLGELTNSRFPLPIDVLYTNPNESAIVQCQNGRCTLDGELQGTTQLLPTGICAFRGKVTQQVQDEHRGTHWNMTVTNLNGTPFDPTEDVPAPLGTPDFSGQIYGVISQRNTNTVPGEGNLPANRAHEAVIATYSPKFTPKLGNIQFSTWETQDVSSGQPTKFTPVGLASVDANSHFDQWTLPSYSGALTLNMNLAPSVAPVFPGECLLFFRSFIPLKGGYGNPAIDCLMPQEWVQHLYQESAPSLSDVALVRYVNPETGRTLFEAKLHRNGFLTVARNSAGPVVAPTNGYFRFDSWVNQFYTLAPM | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 12.3 | 4.910095 | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -1.02313 |
MGSSHHHHHHSSGLVPRGSHMASMPYHRGGDASSQADKLSGIVEESDLYEGFAPHVETSEIKTLDFYNLPKQTGKEPALRSYTEIQQLLQQGKKRDVKNILRENSWPINSPIRAQLWPMLCGQHQTKQQMLDGFYWEMVHQVFGTTELSEKPIMLPAFVDATHCLPYHLTSTGRAVADRIVNVLGYDCPDITYSPVLYPITSILLHFMSEEEAYICLAGLVGSKEKVFINQTKLQHEVTWKTVMQIAKKHTKSATSYFQRICPGLKLERIFMDWCWWILAGLPFQHLVRIMDCYFHEGIKVLYRVALVILNLFHKECQSNNEWSPDNIKNDIGNALIKFCKKIPVSPAKLLHAAFSIRGLSTQYISRIFIKTEMLL | [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O | 19 | 4.721246 | O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.144197 |
ACTKNAIAQTGFNKDKYFNGDVWYVTDYLDLEPDDVPKRYCAALAAGTASGKLKEALYHYDPKTQDTFYDVSELQVESLGKYTANFKKVDKNGNVKVAVTAGNYYTFTVMYADDSSALIHTCLHKGNKDLGDLYAVLNRNKDAAAGDKVKSAVSAATLEFSKFISTKENNCAYDNDSLKSLLTK | C(CS)[C@@H](C(=O)O)N | 561.797729 | 3.25042 | N[C@@H](CCS)C(=O)O | -2.087113 |
ACTKNAIAQTGFNKDKYFNGDVWYVTDYLDLEPDDVPKRYCAALAAGTASGKLKEALYHYDPKTQDTFYDVSELQVESLGKYTANFKKVDKNGNVKVAVTAGNYYTFTVMYADDSSALIHTCLHKGNKDLGDLYAVLNRNKDAAAGDKVKSAVSAATLEFSKFISTKENNCAYDNDSLKSLLTK | C([C@@H](C(=O)O)N)S | 5,988.023926 | 2.222717 | N[C@@H](CS)C(=O)O | -2.745952 |
GSHMGGIEVLGVKTGVDSFTEVECFLNPQMGNPDEHQKGLSKSLAAEKQFTDDSPDKEQLPCYSVARIPLPNINEDLTCGNILMWEAVTVKTEVIGVTAMLNLHSGTQKTHENGAGKPIQGSNFHFFAVGGEPLELQGVLANYRTKYPAQTVTPKNATVDSQQMNTDHKAVLDKDNAYPVECWVPDPSKNENTRYFGTYTGGENVPPVLHITNTATTVLLDEQGVGPLCKADSLYVSAVDICGLFTNTSGTQQWKGLPRYFKITLRKRSVKN | O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(OC2(C(=O)[O-])OC(C(O)C(O)CO)C(NC(=O)C)C(O)C2)C(O)C(OC2C(O)C(O)C(O)OC2CO)OC1CO)C | 3,000 | 2.522879 | CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO | -2.553524 |
MGAEEEDTAILYPFTISGNDRNGNFTINFKGTPNSTNNGCIGYSYNGDWEKIEWEGSCDGNGNLVVEVPMSKIPAGVTSGEIQIWWHSGDLKMTDYKALEHHHHHH | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1 | 24.390244 | 4.612784 | OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -1.21373 |
MGAEEEDTAILYPFTISGNDRNGNFTINFKGTPNSTNNGCIGYSYNGDWEKIEWEGSCDGNGNLVVEVPMSKIPAGVTSGEIQIWWHSGDLKMTDYKALEHHHHHH | O(C1OC(C(OC2OC(C(OC3OC(C(O)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO)C1C(OC(OC2C(OC(O)C(O)C2O)CO)C(O)C1O)CO | 58.823528 | 4.230449 | OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -1.458837 |
MELIRIAMKKDLENDNSLMNKWATVAGLKNPNPLYDFLNHDGKTFNEFSSIVNIVKSQYPDREYELMKDYCLNLDVKTKAARSALEYADANMFFEIEDVLIDSMISCSNMKSKEYGKVYKIHRELSNSVITEFEAVKRLGKLNIKTPEMNSFSRLLLLYHYLSTGNFSPMAQLIKQIDLSEISENMYIRNTYQTRVHVLMSNIKLNENSLEECREYSKKALESTNILRFQVFSYLTIGNSLLFSNYELAQENFLKGLSISVQNENYNMIFQQALCFLNNVWRKENKWINFESDSIMDLQEQAHCFINFNENSKAKEVLDKLDLLVHNDNELAMHYYLKGRLEQNKACFYSSIEYFKKSNDKFLIRLPLLELQKMGENQKLLELLLL | S(CCC(NC(=O)C[N+])C(=O)N1C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)[O-])C)CCCNC(=[N+])N)CCC1)C | 0.0538 | 7.269217 | CSCCC(NC(=O)C[N+])C(=O)N1CCCC1C(=O)NC(CCCNC(=[N+])N)C(=O)NCC(=O)NC(C)C(=O)[O-] | 0.489254 |
MTAISASVRPYDTIDLSSRAFWASSASQRESSFSELRAERPVSWHPPVEDALIQDPNDPGFWAVTRRADIVAVSRTNEVFLSGNGVLFENVPAELLEASQSFLAMDPPRHTKLRKLVSAAFTPRQVRRIEDSIKINAKGIVDELRMAGGGVDFVEHCAKELPIRTLSDMVGIPEADRERVAHAADALVSWADPRYLNGREPLAVLFENQMYLHQVAASLAAERRDRPGDDLFSALVNAEVDGDRLADADVAAFFVLLAVAGNDTTRQTISHGLKALTDFPSQKAWLLADFDTRIGTAVEELVRWATPVMTFRRTAAADFELGGQLIRAGEKVVMFYASGNWDEDAFCHPERLDLSRSPNPHVGFGGGGVHFCLGAHLARAQLRAIFGELLVQLPDIQAGDPVYVPGNFVHAIRSMPCTF | CC(=CCC/C(=C/C=C/C(=O)C)/C)C | 3.6 | 5.443697 | CC(=O)/C=C/C=C(\C)CCC=C(C)C | -0.681049 |
ANPNHPLLKKILMKAPGTYHHSMMVANLAEACADKIGANSLLVRVGCFYHDIGKTLRPPYFVENQLQGINPHDRLTPEQSRDIILSHTKDGAEILKENHMPQPIIDIALQHHGTTLLKYFYFKAKETNPDVKEADYRYSGPKPQTKEIAIINISDSVEAAVRSSTEPTMAKITEIIDGIIKDRFLDGQFTECDITIQEIKIIRDTLIATLNGIYHQRIQYPD | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N | 0.3 | 6.522879 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | 0.010792 |
HMGARASVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQILGQLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKS | CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C | 3.4 | 5.468521 | COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)C4CCC(C)CC4)C(C)C)c(C(=O)O)c3)cc2)cc1 | -0.665135 |
MRTHDDTWDIKTSVGTTAVMVAAARAAETDRPDALIRDPYAKLLVTNTGAGALWEAMLDPSMVAKVEAIDAEAAAMVEHMRSYQAVRTNFFDTYFNNAVIDGIRQFVILASGLDSRAYRLDWPTGTTVYEIDQPKVLAYKSTTLAEHGVTPTADRREVPIDLRQDWPPALRSAGFDPSARTAWLAEGLLMYLPATAQDGLFTEIGGLSAVGSRIAVETSPLHGDEWREQMQLRFRRVSDALGFEQAVDVQELIYHDENRAVVADWLNRHGWRATAQSAPDEMRRVGRWGDGVPMADDKDAFAEFVTAHRL | C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O | 2.1 | 5.677781 | C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -0.530983 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C | 0.0013 | 8.886057 | COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | 1.525775 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C | 0.047 | 7.327902 | COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 | 0.526875 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)c4ccccc4)Cl | 0.67 | 6.173925 | CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1 | -0.212915 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5c6[nH]nnn6 | 7.4 | 5.130768 | O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1CCCC[C@@H]1c1nnn[nH]1 | -0.881661 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl | 59 | 4.229148 | Cn1nnc2cc([C@@H](CC(=O)O)c3ccc(Cl)cc3)ccc21 | -1.459671 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(c(c3)CN(C)S(=O)(=O)C)Cl | 4 | 5.39794 | CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O | -0.710383 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl | 170 | 3.769551 | Cn1nnc2cc([C@H](CC(=O)O)c3ccc(Cl)cc3)ccc21 | -1.754309 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC | 0.23 | 6.638272 | COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 0.084768 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC | 0.073 | 7.136677 | COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 0.404285 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cc1cc(ccc1Cl)[C@H](CC(=O)O)c2ccc3c(c2)nnn3C | 44 | 4.356547 | Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl | -1.377998 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cc1cccc2c1CCN([C@@H]2CN3Cc4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O | 0.75 | 6.124939 | Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O | -0.244319 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | O=C([O-])C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)[O-])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2 | 10 | 5 | CC(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] | -0.965494 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)[C@H](CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C | 0.069 | 7.161151 | COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12 | 0.419974 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5C(=O)O | 2.3 | 5.638272 | O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O | -0.556311 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OC | 2.7 | 5.568636 | COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | -0.600953 |
GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC | COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC | 0.044 | 7.356547 | COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 | 0.545239 |
MIRKAFVMQVNPDAHEEYQRRHNPIWPELEAVLKSHGAHNYAIYLDKARNLLFAMVEIESEERWNAVASTDVCQRWWKYMTDVMPANPDNSPVSSELQEVFYLP | C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O | 6,160 | 2.210419 | C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O | -2.753835 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CN1C=C(c2ccncc2C1=O)c3cc(c(cc3OC)CN(C)C)OC | 0.0141 | 7.850781 | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C | 0.862082 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | COc1ccc(cc1c2c3c([nH]cn3)nc(n2)N)Br | 0.397 | 6.401209 | COc1ccc(Br)cc1-c1nc(N)nc2[nH]cnc12 | -0.067208 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C | 0.0417 | 7.379864 | CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 | 0.560187 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CC1=CC(=O)N(c2c1ccc(c2)N3CCCCC3=O)C | 0.612 | 6.213249 | Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12 | -0.187706 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O | 0.073 | 7.136677 | COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1 | 0.404285 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)OC | 0.021 | 7.677781 | COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN1CC(O)C1 | 0.751175 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CC1=CC(=CN(C1=O)C)c2ccc(cc2)C(=O)N | 9.1 | 5.040958 | Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O | -0.939236 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CN1C=C(c2ccncc2C1=O)c3cc(c(c(c3)OC)CN(C)C)OC | 0.0154 | 7.812479 | COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C | 0.837527 |
SMLKLSAENESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | CN1C=Cc2c(cnc(n2)N(C)C)C1=O | 37.5 | 4.425969 | CN(C)c1ncc2c(=O)n(C)ccc2n1 | -1.333493 |
ALETVEVMLDWYPNAVHTFLYVAIENGYFAEEGLDVDIVFPTNPTDPIQLTASGAIPLALSYQPDVILARSKDLPVVSVASVVRSPLNHVMFLAEQDFDSPADLVGLTVGYPGIPVNEPILKTMVEAAGGDYEQVHLMDVGFELGASIVSGRADAVVGTYINHEYPVLKHEGHDISYFNPVDYGVPEYDELVLISNEAYVEESGEVLAAFWRAALKGYEWMVENPDEALNVLLTNQDEANFPLIQEVEEESLSILLEKMENPNGPFGGQDAESWEEVISWLDAHDWLEQPVVAEDAFSSITD | Cc1ncc(c(n1)N)CNC=O | 0.2 | 6.69897 | Cc1ncc(CNC=O)c(N)n1 | 0.12368 |
MSQSNRELVVDFLSYKLSQKGYSASGGGGGGGMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKKMQVLVSRIAAWMATYLNDHLEPWIQENGGWATFVELYGNNAAAESRKGQERLEHHHHHH | CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O | 0.00001 | 11 | CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1 | 2.88098 |
YQPNYFLSIPITNKKITAGIKVLQNSILRQDNRLTKAMVGDGSFHITLLVMQLLNEDEVNIGTDALLELKPFVEEILEGKHLTLPFHGIGTFQGQVGFVKLADGDHVSALLEIAETAKRTFQEKGILAGESRTFKPHLTFMKLSKAPMLWKKGVRKIEPGLYEQFIDHRFGEEILYQIDLCSMLKKKQSNGYYHCESSIVIGEKD | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 194 | 3.712198 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.791076 |
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.