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 |
|---|---|---|---|---|---|
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 0.052 | 7.283997 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | 0.498728 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 9.289 | 5.032031 | COc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -0.944959 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(\C=C2/CCCN3[C@@H](C(C)C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 0.113 | 6.946921 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1 | 0.282636 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 0.055 | 7.259637 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | 0.483112 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(\C=C2/CCCN3[C@@H](CO)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 0.069 | 7.161151 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3CO)ccc1-n1cnc(C)c1 | 0.419974 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NO[C@@H](CN2CCC1)c1cc(F)c(F)c(F)c1 | 0.107 | 6.970616 | COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1 | 0.297827 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NOC[C@@H](N2CCC1)c1cc(F)c(F)c(F)c1 | 0.143 | 6.844664 | COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1 | 0.217081 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NOC(CO)(N2CCO1)c1ccc(F)cc1 | 0.512 | 6.29073 | COc1cc(C2=CC3=NOC(CO)(c4ccc(F)cc4)N3CCO2)ccc1-n1cnc(C)c1 | -0.138034 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(\C=C2/CCCN3[C@H](CON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 0.037 | 7.431798 | COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 0.593481 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(ccc1-n1cnc(C)c1)C(=O)N1CCCC(Cc2ccc(F)cc2)C1 | 1.554 | 5.808549 | COc1cc(C(=O)N2CCCC(Cc3ccc(F)cc3)C2)ccc1-n1cnc(C)c1 | -0.44715 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(ccc1-n1cnc(C)c1)C1=NOCC2C(CCCN12)Oc1cc(F)cc(F)c1 | 0.4 | 6.39794 | COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1 | -0.069304 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | COc1cc(ccc1-n1cnc(C)c1)C1=NOCC2C(CCCN12)Oc1ccc(Cl)cc1C(F)(F)F | 0.015 | 7.823909 | COc1cc(C2=NOCC3C(Oc4ccc(Cl)cc4C(F)(F)F)CCCN23)ccc1-n1cnc(C)c1 | 0.844854 |
MTELPAPLSYFQNAQMSEDNHLSNTVRSQNDNRERQEHNDRRSLGHPEPLSNGRPQGNSRQVVEQDEEEDEELTLKYGAKHVIMLFVPVTLCMVVVVATIKSVSFYTRKDGQLIYTPFTEDTETVGQRALHSILNAAIMISVIVVMTILLVVLYKYRCYKVIHAWLIISSLLLLFFFSFIYLGEVFKTYNVAVDYITVALLIWNFGVVGMISIHWKGPLRLQQAYLIMISALMALVFIKYLPEWTAWLILAVISVYDLVAVLCPKGPLRMLVETAQERNETLFPALIYSSTMVWLVNMAEGDPEAQRRVSKNSKYNAEST... | CCC(NC(=O)\C=C\c1ccc(c(OC)c1)-n1cnc(C)c1)c1ccc(F)cc1 | 0.462 | 6.335358 | CCC(NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1 | -0.109424 |
MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEM... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 2.007 | 5.697453 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -0.518372 |
MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEM... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 1.607 | 5.793984 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -0.456487 |
MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEM... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NO[C@@H](CN2CCC1)c1cc(F)c(F)c(F)c1 | 3.352 | 5.474696 | COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1 | -0.661176 |
MSYNDPNLNGQYYSNGDGTGDGNYPTYQVTQDQSAYDEYGQPIYTQNQLDDGYYDPNEQYVDGTQFPQGQDPSQDQGPYNNDASYYNQPPNMMNPSSQDGENFSDFSSYGPPSGTYPNDQYTPSQMSYPDQDGSSGASTPYGNGVVNGNGQYYDPNAIEMALPNDPYPAWTADPQSPLPIEQIEDIFIDLTNKFGFQRDSMRNMFDHFMTLLDSRSSRMSPEQALLSLHADYIGGDTANYKKWYFAAQLDMDDEIGFRNMKLGKLSRKARKAKKKNKKAMQEASPEDTEETLNQIEGDNSLEAADFRWKSKMNQLSPFEM... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NOC[C@@H](N2CCC1)c1cc(F)c(F)c(F)c1 | 2.608 | 5.583693 | COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1 | -0.591301 |
MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEGCKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEERRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLL... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 15 | 4.823909 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.078382 |
MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEGCKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEERRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLL... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 10 | 5 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -0.965494 |
MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEGCKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEERRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLL... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NO[C@@H](CN2CCC1)c1cc(F)c(F)c(F)c1 | 30 | 4.522879 | COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1 | -1.271366 |
MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEGCKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEERRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLL... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NOC[C@@H](N2CCC1)c1cc(F)c(F)c(F)c1 | 15 | 4.823909 | COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1 | -1.078382 |
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 16 | 4.79588 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.096351 |
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 29 | 4.537602 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.261927 |
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NO[C@@H](CN2CCC1)c1cc(F)c(F)c(F)c1 | 34 | 4.468521 | COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1 | -1.306214 |
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYE... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NOC[C@@H](N2CCC1)c1cc(F)c(F)c(F)c1 | 30 | 4.522879 | COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1 | -1.271366 |
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVT... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 33 | 4.481486 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.297902 |
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVT... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 37 | 4.431798 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.329756 |
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVT... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NO[C@@H](CN2CCC1)c1cc(F)c(F)c(F)c1 | 18 | 4.744728 | COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1 | -1.129144 |
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVT... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NOC[C@@H](N2CCC1)c1cc(F)c(F)c(F)c1 | 8 | 5.09691 | COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1 | -0.903367 |
MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLL... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1 | 49 | 4.309804 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.407964 |
MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLL... | COc1cc(\C=C2/CCCN3[C@@H](C)[C@H](ON=C23)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1 | 49 | 4.309804 | COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1 | -1.407964 |
MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLL... | COc1cc(ccc1-n1cnc(C)c1)C1=CC2=NO[C@@H](CN2CCC1)c1cc(F)c(F)c(F)c1 | 48 | 4.318759 | COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1 | -1.402223 |
NYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVEVNKELLFDRAEGIGRRLNIPSGTAARFEPGEEMEVELTELGGNREVFGISDLTNGSVDNKELILQRAKELGYKGVE | NP(=O)(N)O | 0.00062 | 9.207608 | NP(N)(=O)O | 1.731915 |
NYIVPGEYRVAEGEIEINAGREKTTIRVSNTGDRPIQVGSHIHFVEVNKELLFDRAEGIGRRLNIPSGTAARFEPGEEMEVELTELGGNREVFGISDLTNGSVDNKELILQRAKELGYKGVE | CC(=O)NO | 2.6 | 5.585027 | CC(=O)NO | -0.590446 |
MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLELHRAGSEIVRLTVNDEEAAKAVPEIKRRLLAEGAEVPLVGDFHFNGHLLLRKYPKMAEALDKFRINPGTLGRGRHKDEHFAEMIRIAMDLGKPVRIGANWGSLDPALLTELMDRNARRPEPKSAHEVVLEALVESAVRAYEAALEMGLGEDKLVLSAKVSKARDLVWVYRELARRTQAPLHLGLTEAGMGVKGIVASAAALAPLLLEGIGDTIRVSLTPAPGEPRTKEVEVAQEILQALGLRAFAPEVTSCPGCGRTTSTFFQELAEEVSRRLK... | C#CCCOP(=O)(O)OP(=O)(O)O | 0.58 | 6.236572 | C#CCCOP(=O)(O)OP(=O)(O)O | -0.172754 |
MEGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLELHRAGSEIVRLTVNDEEAAKAVPEIKRRLLAEGAEVPLVGDFHFNGHLLLRKYPKMAEALDKFRINPGTLGRGRHKDEHFAEMIRIAMDLGKPVRIGANWGSLDPALLTELMDRNARRPEPKSAHEVVLEALVESAVRAYEAALEMGLGEDKLVLSAKVSKARDLVWVYRELARRTQAPLHLGLTEAGMGVKGIVASAAALAPLLLEGIGDTIRVSLTPAPGEPRTKEVEVAQEILQALGLRAFAPEVTSCPGCGRTTSTFFQELAEEVSRRLK... | C#CCOP(=O)(O)OP(=O)(O)O | 0.77 | 6.113509 | C#CCOP(=O)(O)OP(=O)(O)O | -0.251647 |
MTDMSIKFELIDVPIPQGTNVIIGQAHFIKTVEDLYEALVTSVPGVKFGIAFCEASGKRLVRHEANDEELRNLAIDLCKKIAAGHVFVIYIRNAWPINVLNAIKNVPEVVRIFAATANPLKVIVAEVEPERRGVVGVVDGHSPLGVETEKDREERKKFLREVVKYKL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | 15 | 4.823909 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.078382 |
MTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIV... | c1ccc(cc1)N2CCN(CC2)c3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O | 0.1202 | 6.920095 | OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccccc5)CC4)ncnc32)[C@H](O)[C@@H]1O | 0.265439 |
MTIAVTGSIATDHLMRFPGRFSEQLLPEHLHKVSLSFLVDDLVMHRGGVAGNMAFAIGVLGGEVALVGAAGADFADYRDWLKARGVNCDHVLISETAHTARFTCTTDVDMAQIASFYPGAMSEARNIKLADVVSAIGKPELVIIGANDPEAMFLHTEECRKLGLAFAADPSQQLARLSGEEIRRLVNGAAYLFTNDYEWDLLLSKTGWSEADVMAQIDLRVTTLGPKGVDLVEPDGTTIHVGVVPETSQTDPTGVGDAFRAGFLTGRSAGLGLERSAQLGSLVAVLVLESTGTQEWQWDYEAAASRLAGAYGEHAAAEIV... | C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0.33 | 6.481486 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | -0.015744 |
MTSVRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELVKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKAAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLEKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFISQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPKMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFVGGFLSQLVSDKPLTECI... | C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)I)O)O | 0.0009 | 9.045757 | C[C@H]1O[C@@H](n2cc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O | 1.628156 |
MTSVRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELVKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKAAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLEKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFISQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPKMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFVGGFLSQLVSDKPLTECI... | CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4 | 0.068 | 7.167491 | CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1 | 0.424039 |
MTSVRENILFGMGNPLLDISAVVDKDFLDKYSLKPNDQILAEDKHKELFDELVKKFKVEYHAGGSTQNSIKVAQWMIQQPHKAATFFGCIGIDKFGEILKRKAAEAHVDAHYYEQNEQPTGTCAACITGDNRSLIANLAAANCYKKEKHLDLEKNWMLVEKARVCYIAGFFLTVSPESVLKVAHHASENNRIFTLNLSAPFISQFYKESLMKVMPYVDILFGNETEAATFAREQGFETKDIKEIAKKTQALPKMNSKRQRIVIFTQGRDDTIMATESEVTAFAVLDQDQKEIIDTNGAGDAFVGGFLSQLVSDKPLTECI... | C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O | 0.2 | 6.69897 | C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 | 0.12368 |
MHHHHHHFSGLVPRGSHMESLRDGMLVGLGNPLLDISAVVEKDLLNKYDMQPNNAILAEEKHMPMYQELIEKYQAEYIAGGSVQNSLRVAQWILQRPRTAIFFGCVGQDEYARILEERATSNGVNVQYQRSATSPTGTCAVLVTGTQRSLCANLAAANDFTPEHLRSDGNRAYLQGAQFFYVSGFFFTVSFESALSVAKEAAATGRMFMMNLSAPFVPQFYKNNLEEIFPYVDVLFGNETEAIALAKEFNYGTEDLREIGKRIAALPKENGKRKRIVIITQGSDPVLLIEAGTDNVREFPVQKLAPEQMVDTNGAGDAFV... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N | 0.86 | 6.065502 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.282423 |
GSMASAPLRVYVQCNPLLDVSAHVSDEFLVKYGLERGTAILLSERQKGIFDDIEKMPNVRYVPGGSGLNVARVAQWMQQAYKGKFVTYVGCIADDRYGKVLKEAAEHEGIVMAVEHTTKAGSGACAVCITGKERTLVADLGAANHLSSEHMRSPAVVRAMDESRIFYFSGFTLTVDVNHVLQACRKAREVDGLFMINLSAPFIMQFFSAQLGEVLPYTDIIVANRHEAKEFANMMKWDTDCVEEIARRAVSEVPYTGTKGRVVVFTRDIESTVLATKDGVETVPVPQLDQDKVIDMNGAGDAFMGGFLSAYAVGKDLRRC... | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N | 29.4 | 4.531652 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.265741 |
MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKT... | c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl | 1.28 | 5.89279 | Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | -0.393145 |
MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKT... | CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl | 10.1 | 4.995678 | CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | -0.968264 |
MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKT... | c1cc(c(cc1Cl)Cl)CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl | 2.6 | 5.585027 | Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 | -0.590446 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O | 3 | 5.522879 | O=C1NC(=O)c2c(NCCCc3ccc(O)cc3)cccc21 | -0.630287 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O | 5 | 5.30103 | COc1cc(O)ccc1CCCNc1cccc2c1C(=O)NC2=O | -0.77251 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O | 4 | 5.39794 | O=C1NC(=O)c2c(NCCCc3ccc(O)cc3O)cccc21 | -0.710383 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O | 6 | 5.221849 | O=C1NC(=O)c2c(NCCCc3cccc(O)c3)cccc21 | -0.823271 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O | 15 | 4.823909 | O=C1NC(=O)c2c(NCc3cccc(O)c3)cccc21 | -1.078382 |
MKGDKKVIQHLNKILGNELIAINQYFLHSRMWNDWGLKRLGAHEYHESIDEMKHADKLIERILFLEGLPNLQDLGKLLIGENTQEMLQCDLNLELKATKDLREAIVHCEQVHDYVSRDLLKDILESEEEHIDYLETQLGLIQKVGLENYLQSHMHE | c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O | 11 | 4.958607 | O=C1NC(=O)c2c(NCc3ccccc3O)cccc21 | -0.99203 |
GDSIEDKNARVIELIAAYRNRGHLMADIDPLRLDNTRFRSHPDLDVNSHGLTLWDLDREFKVDGFAGVQRKKLRDILSVLRDAYCRHVGVEYTHILEPEQQRWIQERVETKHDKPTVAEQKYILSKLNAAEAFETFLQTKYVGQKRFSLEGAETVIPMMDAVIDQCAEHGLDEVVIAMPHRGRLNVLANIVGKPYSQIFSEFEGNLNPSQAHGSGDVKYHLGATGTYIQMFGDNDIEVSLTANPSHLEAVDPVLEGLVRAKQDLLDTGEEGSDNRFSVVPLMLHGDAAFAGQGVVAETLNLALLRGYRTGGTIHIVVNNQ... | CCOP(=O)(C(=O)CCC(=O)O)O | 880 | 3.055517 | CCOP(=O)(O)C(=O)CCC(=O)O | -2.212061 |
MRGSHHHHHHGSNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAI... | CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F | 0.00373 | 8.428291 | Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O | 1.232311 |
MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVRAILGLPSRAAIPALVALGYPAEEGYPSHRLPLERVVLWR | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.09 | 7.045757 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 0.345998 |
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA... | CC(C)C[C@@H](C(=O)O)N | 0.06 | 7.221849 | CC(C)C[C@H](N)C(=O)O | 0.458886 |
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA... | CC(C)C[C@H](N)P(=O)(O)O | 0.23 | 6.638272 | CC(C)C[C@H](N)P(=O)(O)O | 0.084768 |
TKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRA... | C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2 | 0.8 | 6.09691 | C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O | -0.262288 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO | 0.0072 | 8.142668 | Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1 | 1.049204 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]([C@@H](Cc5ccccc5)N)O | 0.33 | 6.481486 | C#CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O | -0.015744 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5 | 0.0289 | 7.539102 | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1C2CC3CC(C2)CC1C3 | 0.662271 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O)NO | 0.014 | 7.853872 | Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1 | 0.864063 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3 | 0.195 | 6.709965 | O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1 | 0.130729 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2ccsc2)C(=O)NO | 0.0091 | 8.040958 | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1 | 0.984001 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO | 0.06 | 7.221849 | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 | 0.458886 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O | 0.025 | 7.60206 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | 0.702632 |
RKMASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMS... | c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O | 0.011 | 7.958607 | N[C@@H](c1ccc(-n2cccn2)cc1)P(=O)(O)O | 0.931207 |
GIDFPTMLKIKLEKTTFENAKAECSLVFIINKDFSHAWVKNKELLETFKYEGEGVFLDQENKILYAGVKEDDVHLLRESACLAVRTLKKLAFKSVKVGVYTCGAHSKDNALLENLKALFLGLKLGLYEYDTFKSNKKESVLKEAIVALELHKPCEKTCANSLEKSAKEALKYAEIMTESLNIVKDLVNTPPMIGTPVYMAEVAQKVAKENHLEIHVHDEKFLEEKKMNAFLAVNKASLSVNPPRLIHLVYKPKKAKKKIALVGKGLTYDCGGLSLKPADYMVTMKADKGGGSAVIGLLNALAKLGVEAEVHGIIGATENM... | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O | 0.0499 | 7.301899 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | 0.510205 |
VDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMAAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLI... | CCCCCC[N+](=O)[O-] | 130,000 | 0.886057 | CCCCCC[N+](=O)[O-] | -3.602856 |
VDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMAAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLI... | C(CCNCCCN)CNCCCN | 200,000 | 0.69897 | NCCCNCCCCNCCCN | -3.722793 |
MKPKVLITRAIPENGIELLREHFEVEVWEHEHEIPREVLLEKVKDVDALVTMLSEKIDREVFDAAPRLRIVANYAVGYDNIDIEEATKRGIYVTNTPDVLTDATADLAWALLLAAARHVVKGDKFVRSGEWKRRGIAWHPKMFLGYDVYGKTIGIVGFGRIGQAIAKRAKGFGMRILYTARSRKPEAEKELGAEFKPLEELLRESDFVVLAVPLTKETYHMINEERLRLMKPTAVLVNVARGKVVDTKALIRALKEGWIAAAGLDVFEEEPYYDEELFALDNVVLTPHIGSATFGAREGMAELVAKNLIAFKNGEVPPTL... | c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N | 2,000 | 2.69897 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -2.440636 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | C=C(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O | 0.0015 | 8.823909 | C=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1 | 1.485933 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | c1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F | 0.012 | 7.920819 | O=C(c1ccc(F)c(O)c1)c1ccc2ccccc2n1 | 0.906981 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O | 0.042 | 7.376751 | CN(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1 | 0.558191 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3cccc(c3O)O | 0.064 | 7.19382 | O=C(c1cccc(-c2cccc(O)c2F)n1)c1cccc(O)c1O | 0.440918 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | Cc1ccc2c(c1)ccc(n2)C(=O)c3ccc(c(c3)O)F | 0.006 | 8.221848 | Cc1ccc2nc(C(=O)c3ccc(F)c(O)c3)ccc2c1 | 1.099965 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)O)F | 0.026 | 7.585027 | Cc1cc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)ccc1O | 0.691712 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)NC(=O)CN | 0.023 | 7.638272 | NCC(=O)Nc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1 | 0.725847 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3O)O)F | 0.011 | 7.958607 | O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1O | 0.931207 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | c1cc(c(c(c1)O)F)c2cccc(n2)Oc3ccc(c(c3)O)F | 0.058 | 7.236572 | Oc1cc(Oc2cccc(-c3cccc(O)c3F)n2)ccc1F | 0.468325 |
GHMATGTRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELPGAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSAQGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPYVATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRATIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYGCKASRSTPVDAPDIPSGS | c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N | 0.009 | 8.045757 | N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1 | 0.987077 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC | 0.01 | 8 | COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F | 0.957743 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | c1(c(c(c(c(c1F)F)O)F)F)c2c(c(c(c(c2F)F)O)F)F | 1 | 6 | Oc1c(F)c(F)c(-c2c(F)c(F)c(O)c(F)c2F)c(F)c1F | -0.324415 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 | 33 | 4.481486 | NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 | -1.297902 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C | 6.1 | 5.21467 | CC(=Cc1ccc(C(=O)O)cc1Br)c1ccc2c(c1)C(C)(C)CCC2(C)C | -0.827873 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | C/C(=Cc1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O | 0.33 | 6.481486 | CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O | -0.015744 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F | 0.76 | 6.119186 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | -0.248007 |
HMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY | c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O | 0.62 | 6.207608 | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 | -0.191322 |
MSLLIRGATVVTHEESYRADVLCANGLIQAIGENLETPSGCDVLDGGGQYLMPGGIDPHTHMQLPFMGTVASEDFFSGTAAGLAGGTTSIIDFVIPNPRQSLLEAFHTWRGWAQKSAADYGFHVAITWWSDEVAREMGELVAQHGVNSFKHFMAYKNAIMAADDTLVASFERCLELGAVPTVHAENGELVFHLQQKLLAQGLTGPEAHPLSRPPQVEGEAASRAIRIAETLGTPLYLVHISSREALDEIAYARAKGQPVYGEVLAGHLLLDDSVYRHPDWATAAGYVMSPPFRPVEHQEALWRGLQSGNLHTTATDHCCF... | C1=C(C(=O)NC(=O)N1)F | 133.199997 | 3.875496 | O=c1[nH]cc(F)c(=O)[nH]1 | -1.68639 |
GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKAD... | c1ccc2c(c1)C(=O)N(C=N2)C[C@@H](C[C@@H]3[C@@H](CCCN3)O)O | 0.067 | 7.173925 | O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@H]1O | 0.428164 |
GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKAD... | c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3 | 0.068 | 7.167491 | O=C1CCCN[C@@H]1CCCn1cnc2cc(F)c(F)cc2c1=O | 0.424039 |
GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKAD... | c1c2c(cc(c1Cl)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3 | 0.072 | 7.142667 | O=C1CCCN[C@@H]1CCCn1cnc2cc(F)c(Cl)cc2c1=O | 0.408125 |
GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQRFFDDEIKKMGVENSYFPMFVSRHKLEKEKDHVEGFSPEVAWVTHYGDSPLPEKIAIRPTSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQEGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGKKTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTSWGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILFKDENTGEILGKCRELKTMLEKAD... | c1ccc2c(c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3 | 0.35 | 6.455932 | O=C1CCCN[C@@H]1CCCn1cnc2ccccc2c1=O | -0.032127 |
GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNA... | c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCCN3)O | 0.3 | 6.522879 | O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O | 0.010792 |
GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNA... | c1c2c(cc(c1Cl)Br)N=CN(C2=O)CC(=O)C[C@@H]3[C@H](CCCN3)O | 0.275 | 6.560668 | O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O | 0.035017 |
GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNA... | COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl | 34 | 4.468521 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 | -1.306214 |
GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAIHSYCKDIEKILKNA... | Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F | 5 | 5.30103 | Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1 | -0.77251 |
DAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILACGTSYNSGMVSRYWFESLAGIPCDVEIASEFRYRKSAVRRNSLMITLSQSGETADTLAGLRLSKELGYLGSLAICNVPGSSLVRESDLALMTNAGTEIGVASTKAFTTQLTVLLMLVAKLSRLKGLDASIEHDIVHGLQALPSRIEQMLSQDKRIEALAEDFSDKHHALFLGRGDQYPIALEGALKLKEISYIHAEAYAAGELKHGPLALIDADMPVIVVAPNNELLEKLKSNIEEVRARGGQLYVFADQDAGFVSSDNMH... | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O | 350 | 3.455932 | N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O | -1.955363 |
CGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQY | C(CC(=O)O)[C@@H](C(=O)O)N | 15 | 4.823909 | N[C@@H](CCC(=O)O)C(=O)O | -1.078382 |
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.