design_id string | smiles string | vina_score float64 | ligand_efficiency float64 | formal_charge int64 | is_anionic int64 | n_acidic_groups int64 | has_sulfonamide int64 | mw float64 | clogp float64 | tpsa float64 | hbd int64 | hba int64 | rotb int64 | fsp3 float64 | qed float64 | heavy_atoms int64 | n_contact_residues int64 | contact_residues string | murcko_scaffold string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
57_8I5G_II260818113747873600327a | Nc1ncn(Cc2ccnc3c(Cc4noc(C5CC=CC5)n4)cccc23)c(=O)n1 | -14.5 | 0.483 | 0 | 0 | 0 | 0 | 401.43 | 2.22 | 125.6 | 1 | 9 | 5 | 0.238 | 0.505 | 30 | 18 | GLN1541;GLU1545;TYR1548;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3noc(C4CC=CC4)n3)cccc12 |
57_8I5G_II260818113747873600446a | CC1(C(=O)Cc2cccc3c(Cn4cnc(N)nc4=O)ccnc23)CCC(=O)O1 | -14.5 | 0.5 | 0 | 0 | 0 | 0 | 393.4 | 1.02 | 130.1 | 1 | 9 | 5 | 0.3 | 0.636 | 29 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=C1CCC(C(=O)Cc2cccc3c(Cn4cncnc4=O)ccnc23)O1 |
57_8I5G_II260818113747873600463a | Nc1ncn(Cc2ccnc3c(C[NH+]4CCCC45CCC5)cccc23)c(=O)n1 | -14.2 | 0.507 | 1 | 0 | 0 | 0 | 377.47 | 0.92 | 91.1 | 2 | 6 | 4 | 0.429 | 0.706 | 28 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C[NH+]3CCCC34CCC4)cccc12 |
57_8I5G_II260818113747873600702a | CC(C)C(CC1CCC1)[NH2+]c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.2 | 0.49 | 1 | 0 | 0 | 0 | 393.52 | 2.23 | 103.3 | 2 | 6 | 7 | 0.455 | 0.599 | 29 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c([NH2+]CCC3CCC3)cccc12 |
57_8I5G_II260818113747873600935a | CCCc1ncc(CO)c(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)n1 | -14.5 | 0.483 | 0 | 0 | 0 | 0 | 403.45 | 1.72 | 132.7 | 2 | 9 | 6 | 0.238 | 0.497 | 30 | 19 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccncn3)cccc12 |
57_8I5G_II260818113747873600956a | CC1(C)CC1c1nnc(Cc2cccc3c(Cn4cnc(N)nc4=O)ccnc23)o1 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 403.45 | 2.3 | 125.6 | 1 | 9 | 5 | 0.333 | 0.538 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3nnc(C4CC4)o3)cccc12 |
57_8I5G_II260818113747873601769a | Nc1ncn(Cc2ccnc3c(C[NH+]4CCC4c4cccs4)cccc23)c(=O)n1 | -14.4 | 0.497 | 1 | 0 | 0 | 0 | 405.51 | 1.41 | 91.1 | 2 | 7 | 5 | 0.238 | 0.524 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C[NH+]3CCC3c3cccs3)cccc12 |
57_8I5G_II260818113747873601949a | Nc1ncn(Cc2ccnc3c(-c4cccc(C[NH2+]C5CC5)c4)cccc23)c(=O)n1 | -15 | 0.5 | 1 | 0 | 0 | 0 | 399.48 | 1.71 | 103.3 | 2 | 6 | 6 | 0.217 | 0.514 | 30 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cccc(C[NH2+]C4CC4)c3)cccc12 |
57_8I5G_II260818113747873602020a | Nc1ncn(Cc2ccnc3c(-c4cnn(CC5CCCC5)c4)cccc23)c(=O)n1 | -14.5 | 0.483 | 0 | 0 | 0 | 0 | 401.47 | 2.87 | 104.5 | 1 | 8 | 5 | 0.318 | 0.551 | 30 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cnn(CC4CCCC4)c3)cccc12 |
57_8I5G_II260818113747873602024a | Nc1ncn(Cc2ccnc3c(C(=O)C4CC(=O)N(C5CC5)C4)cccc23)c(=O)n1 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 404.43 | 1.01 | 124.1 | 1 | 8 | 5 | 0.333 | 0.629 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(c1cccc2c(Cn3cncnc3=O)ccnc12)C1CC(=O)N(C2CC2)C1 |
57_8I5G_II260818113747873602152a | Nc1ncn(Cc2ccnc3c(Cc4ccnn4C4CCCC4)cccc23)c(=O)n1 | -14.5 | 0.483 | 0 | 0 | 0 | 0 | 401.47 | 2.72 | 104.5 | 1 | 8 | 5 | 0.318 | 0.551 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3ccnn3C3CCCC3)cccc12 |
57_8I5G_II260818113747873602341a | Nc1ncn(Cc2ccnc3c(-c4cc(C5CCC[NH2+]5)ccn4)cccc23)c(=O)n1 | -14.7 | 0.49 | 1 | 0 | 0 | 0 | 400.47 | 1.28 | 116.2 | 2 | 7 | 4 | 0.227 | 0.533 | 30 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cc(C4CCC[NH2+]4)ccn3)cccc12 |
57_8I5G_II260818113747873602480a | CC(C)C([NH2+]C1CCOCC1)c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.5 | 0.483 | 1 | 0 | 0 | 0 | 409.51 | 1.26 | 112.5 | 2 | 7 | 6 | 0.455 | 0.634 | 30 | 19 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C[NH2+]C3CCOCC3)cccc12 |
57_8I5G_II260818113747873602508a | Nc1ncn(Cc2ccnc3c(-c4ccc(C(O)C5CC5)cc4)cccc23)c(=O)n1 | -14 | 0.467 | 0 | 0 | 0 | 0 | 399.45 | 2.93 | 106.9 | 2 | 7 | 5 | 0.217 | 0.534 | 30 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc(CC4CC4)cc3)cccc12 |
57_8I5G_II260818113747873602583a | Nc1ncn(Cc2ccnc3c(-c4ccnc(C5CCCO5)n4)cccc23)c(=O)n1 | -14.4 | 0.48 | 0 | 0 | 0 | 0 | 401.43 | 2.13 | 121.7 | 1 | 9 | 4 | 0.238 | 0.552 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccnc(C4CCCO4)n3)cccc12 |
57_8I5G_II260818113747873602694b | Nc1ncn(Cc2ccnc3c(C4CC5CC4C4C(C(=O)[O-])C54)cccc23)c(=O)n1 | -14 | 0.467 | -1 | 1 | 1 | 0 | 402.43 | 0.55 | 126.8 | 1 | 8 | 4 | 0.409 | 0.675 | 30 | 17 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CC4CC3C3CC43)cccc12 |
57_8I5G_II260818113747873602925a | Nc1ncn(Cc2ccnc3c(C4CCCC(C(F)(F)F)C4)cccc23)c(=O)n1 | -14 | 0.483 | 0 | 0 | 0 | 0 | 403.41 | 3.65 | 86.7 | 1 | 6 | 3 | 0.4 | 0.721 | 29 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCCCC3)cccc12 |
57_8I5G_II260818113747873602991a | CC(C)NC(=O)NC(C)Cc1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.1 | 0.486 | 0 | 0 | 0 | 0 | 395.47 | 1.46 | 127.8 | 3 | 7 | 6 | 0.35 | 0.58 | 29 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2ccccc12 |
57_8I5G_II260818113747873603162a | CC12CC(CN1C(=O)NCc1cccc3c(Cn4cnc(N)nc4=O)ccnc13)C2 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 405.46 | 1.51 | 119 | 2 | 7 | 4 | 0.381 | 0.679 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(NCc1cccc2c(Cn3cncnc3=O)ccnc12)N1CC2CC1C2 |
57_8I5G_II260818113747873603887a | Nc1ncn(Cc2ccnc3c(CC[NH+]4Cc5ccccc5C4)cccc23)c(=O)n1 | -14.2 | 0.473 | 1 | 0 | 0 | 0 | 399.48 | 0.96 | 91.1 | 2 | 6 | 5 | 0.217 | 0.522 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CC[NH+]3Cc4ccccc4C3)cccc12 |
57_8I5G_II260818113747873604103a | CCOc1ccc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c(CC)c1 | -14.6 | 0.487 | 0 | 0 | 0 | 0 | 401.47 | 3.45 | 95.9 | 1 | 7 | 6 | 0.217 | 0.532 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccccc3)cccc12 |
57_8I5G_II260818113747873604119a | C=CCC1(c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)CCCC1 | -14.2 | 0.526 | 0 | 0 | 0 | 0 | 361.45 | 3.2 | 86.7 | 1 | 6 | 5 | 0.333 | 0.705 | 27 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCCC3)cccc12 |
57_8I5G_II260818113747873604127a | Nc1ncn(Cc2ccnc3c(C45CCC(C4)c4ccccc45)cccc23)c(=O)n1 | -15.1 | 0.503 | 0 | 0 | 0 | 0 | 395.47 | 3.38 | 86.7 | 1 | 6 | 3 | 0.25 | 0.575 | 30 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C34CCC(C3)c3ccccc34)cccc12 |
57_8I5G_II260818113747873604270a | Nc1ncn(Cc2ccnc3c(Cc4ccnc([NH2+]C5CC5)c4)cccc23)c(=O)n1 | -14.2 | 0.473 | 1 | 0 | 0 | 0 | 400.47 | 1.16 | 116.2 | 2 | 7 | 6 | 0.227 | 0.502 | 30 | 20 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3ccnc([NH2+]C4CC4)c3)cccc12 |
57_8I5G_II260818113747873604448a | CC(C)NC(=O)Cc1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.1 | 0.542 | 0 | 0 | 0 | 0 | 352.4 | 0.88 | 115.8 | 2 | 7 | 5 | 0.278 | 0.704 | 26 | 18 | GLN1541;GLU1545;TYR1548;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2ccccc12 |
57_8I5G_II260818113747873604547a | CC(C)n1nc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)cc1N | -14 | 0.5 | 0 | 0 | 0 | 0 | 376.42 | 1.84 | 130.5 | 2 | 9 | 4 | 0.211 | 0.555 | 28 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cc[nH]n3)cccc12 |
57_8I5G_II260818113747873604809a | CC[NH+](c1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C1CC2CCC1C2 | -14.6 | 0.503 | 1 | 0 | 0 | 0 | 391.5 | 1.54 | 91.1 | 2 | 6 | 5 | 0.455 | 0.688 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c([NH2+]C3CC4CCC3C4)cccc12 |
57_8I5G_II260818113747873605025a | Cc1cc(C)c(C)c(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c1C | -14.1 | 0.486 | 0 | 0 | 0 | 0 | 385.47 | 3.72 | 86.7 | 1 | 6 | 3 | 0.217 | 0.581 | 29 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccccc3)cccc12 |
57_8I5G_II260818113747873605106a | CC(CO)[NH2+]C(c1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C(C)C | -14.5 | 0.518 | 1 | 0 | 0 | 0 | 383.48 | 0.46 | 123.5 | 3 | 7 | 7 | 0.4 | 0.544 | 28 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2ccccc12 |
57_8I5G_II260818113747873605297a | COc1ccc2c(c1-c1cccc3c(Cn4cnc(N)nc4=O)ccnc13)CCC2 | -15.3 | 0.51 | 0 | 0 | 0 | 0 | 399.45 | 2.98 | 95.9 | 1 | 7 | 4 | 0.217 | 0.567 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cccc4c3CCC4)cccc12 |
57_8I5G_II260818113747873605307a | CC(C)CC1CC(c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)C[NH+](C)C1 | -14.1 | 0.47 | 1 | 0 | 0 | 0 | 407.54 | 1.48 | 91.1 | 2 | 6 | 5 | 0.478 | 0.669 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCC[NH2+]C3)cccc12 |
57_8I5G_II260818113747873605386a | Nc1ncn(Cc2ccnc3c(-c4ccc(OC5CCC5)cn4)cccc23)c(=O)n1 | -14 | 0.467 | 0 | 0 | 0 | 0 | 400.44 | 2.81 | 108.8 | 1 | 8 | 5 | 0.227 | 0.549 | 30 | 17 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc(OC4CCC4)cn3)cccc12 |
57_8I5G_II260818113747873605536a | CC1[NH2+]Cc2ncnc(-c3cccc4c(Cn5cnc(N)nc5=O)ccnc34)c21 | -14.1 | 0.486 | 1 | 0 | 0 | 0 | 387.43 | 0.41 | 129.1 | 2 | 8 | 3 | 0.2 | 0.521 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ncnc4c3C[NH2+]C4)cccc12 |
57_8I5G_II260818113747873605870a | CC(C)OC1C[NH2+]CCC1c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.1 | 0.486 | 1 | 0 | 0 | 0 | 395.49 | 0.66 | 112.5 | 2 | 7 | 5 | 0.429 | 0.656 | 29 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CC[NH2+]CC3)cccc12 |
57_8I5G_II260818113747873606467a | CCCc1nc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)sc1CC | -14 | 0.483 | 0 | 0 | 0 | 0 | 406.52 | 3.46 | 99.6 | 1 | 8 | 6 | 0.286 | 0.526 | 29 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3nccs3)cccc12 |
57_8I5G_II260818113747873606886a | CCCCC(c1ccccn1)c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 400.49 | 3.53 | 99.6 | 1 | 7 | 7 | 0.261 | 0.509 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3ccccn3)cccc12 |
57_8I5G_II260818113747873607067a | CC(C)(C)C1CC[NH2+]C(c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)C1 | -14.4 | 0.497 | 1 | 0 | 0 | 0 | 393.52 | 1.88 | 103.3 | 2 | 6 | 3 | 0.455 | 0.707 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCCC[NH2+]3)cccc12 |
57_8I5G_II260818113747873607573a | CCCc1cccc(Cc2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c1 | -14.2 | 0.49 | 0 | 0 | 0 | 0 | 385.47 | 3.36 | 86.7 | 1 | 6 | 6 | 0.217 | 0.55 | 29 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3ccccc3)cccc12 |
57_8I5G_II260818113747873607859a | Nc1ncn(Cc2ccnc3c([NH2+]C4CC5CCCC(C4)C5[NH3+])cccc23)c(=O)n1 | -14.4 | 0.48 | 2 | 0 | 0 | 0 | 407.52 | 0.2 | 130.9 | 3 | 6 | 4 | 0.455 | 0.532 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c([NH2+]C3CC4CCCC(C4)C3)cccc12 |
57_8I5G_II260818113747873608272a | CC#CC(O)(c1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C1CCCCC1 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 403.49 | 2.61 | 106.9 | 2 | 7 | 4 | 0.391 | 0.649 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CC3CCCCC3)cccc12 |
57_8I5G_II260818113747873608401a | CCc1nn(C)c(CC)c1-c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.6 | 0.503 | 0 | 0 | 0 | 0 | 389.46 | 2.34 | 104.5 | 1 | 8 | 5 | 0.286 | 0.562 | 29 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cn[nH]c3)cccc12 |
57_8I5G_II260818113747873608573a | CCc1cc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c(Br)c(CC)n1 | -15.1 | 0.503 | 0 | 0 | 0 | 0 | 465.36 | 3.77 | 99.6 | 1 | 7 | 5 | 0.227 | 0.482 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccncc3)cccc12 |
57_8I5G_II260818113747873608603a | Nc1ncn(Cc2ccnc3c(CC4CC5CCC4C5)cccc23)c(=O)n1 | -14.5 | 0.537 | 0 | 0 | 0 | 0 | 361.45 | 2.8 | 86.7 | 1 | 6 | 4 | 0.429 | 0.772 | 27 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CC3CC4CCC3C4)cccc12 |
57_8I5G_II260818113747873608854a | Nc1ncn(Cc2ccnc3c(C(=O)C4CC5(CC[NH2+]CC5)C4)cccc23)c(=O)n1 | -14.7 | 0.49 | 1 | 0 | 0 | 0 | 405.48 | 0.75 | 120.4 | 2 | 7 | 4 | 0.409 | 0.618 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(c1cccc2c(Cn3cncnc3=O)ccnc12)C1CC2(CC[NH2+]CC2)C1 |
57_8I5G_II260818113747873608859a | Nc1ncn(Cc2ccnc3c(C(C4CC(F)C4)C4CC(F)C4)cccc23)c(=O)n1 | -14.2 | 0.473 | 0 | 0 | 0 | 0 | 411.46 | 3.4 | 86.7 | 1 | 6 | 5 | 0.455 | 0.695 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C(C3CCC3)C3CCC3)cccc12 |
57_8I5G_II260818113747873609045a | CC(C)(C)c1cc(N)cc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c1 | -15 | 0.5 | 0 | 0 | 0 | 0 | 400.49 | 3.36 | 112.7 | 2 | 7 | 3 | 0.217 | 0.51 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccccc3)cccc12 |
57_8I5G_II260818113747873609045b | CC(C)(C)c1cc(N)cc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c1 | -14.9 | 0.497 | 0 | 0 | 0 | 0 | 400.49 | 3.36 | 112.7 | 2 | 7 | 3 | 0.217 | 0.51 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccccc3)cccc12 |
57_8I5G_II260818113747873609091a | Cc1nc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)nc(C2CC2)c1Cl | -14.2 | 0.473 | 0 | 0 | 0 | 0 | 419.88 | 3.11 | 112.5 | 1 | 8 | 4 | 0.238 | 0.54 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3nccc(C4CC4)n3)cccc12 |
57_8I5G_II260818113747873609374a | Nc1ncn(Cc2ccnc3c(-c4ncnc5c4CCC5)cccc23)c(=O)n1 | -14 | 0.5 | 0 | 0 | 0 | 0 | 371.4 | 1.76 | 112.5 | 1 | 8 | 3 | 0.2 | 0.584 | 28 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ncnc4c3CCC4)cccc12 |
57_8I5G_II260818113747873609585a | C#CCC1C[NH2+]C(c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)C1 | -14.2 | 0.526 | 1 | 0 | 0 | 0 | 361.43 | 0.46 | 103.3 | 2 | 6 | 4 | 0.3 | 0.657 | 27 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCC[NH2+]3)cccc12 |
57_8I5G_II260818113747873609745a | Nc1ncn(Cc2ccnc3c(C(c4cccs4)C4CC(O)C4)cccc23)c(=O)n1 | -15.1 | 0.503 | 0 | 0 | 0 | 0 | 419.51 | 2.78 | 106.9 | 2 | 8 | 5 | 0.273 | 0.515 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C(c3cccs3)C3CCC3)cccc12 |
57_8I5G_II260818113747873610365a | Cc1ccc(CCCc2cccc3c(Cn4cnc(N)nc4=O)ccnc23)cc1C | -14.9 | 0.497 | 0 | 0 | 0 | 0 | 399.5 | 3.61 | 86.7 | 1 | 6 | 6 | 0.25 | 0.535 | 30 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CCCc3ccccc3)cccc12 |
57_8I5G_II260818113747873610674a | CCC(C)(CC)C(=O)c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.1 | 0.522 | 0 | 0 | 0 | 0 | 365.44 | 2.83 | 103.8 | 1 | 7 | 6 | 0.35 | 0.674 | 27 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2ccccc12 |
57_8I5G_II260818113747873610816a | NC(=O)C(Cc1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C1CCCCC1 | -14.5 | 0.483 | 0 | 0 | 0 | 0 | 406.49 | 2.04 | 129.8 | 2 | 7 | 6 | 0.409 | 0.644 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CCC3CCCCC3)cccc12 |
57_8I5G_II260818113747873611264a | Nc1ncn(Cc2ccnc3c(Cc4ccnn4CC4CC4)cccc23)c(=O)n1 | -14.6 | 0.503 | 0 | 0 | 0 | 0 | 387.45 | 2.01 | 104.5 | 1 | 8 | 6 | 0.286 | 0.543 | 29 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3ccnn3CC3CC3)cccc12 |
57_8I5G_II260818113747873611297a | Nc1ncn(Cc2ccnc3c(-c4ccc(C5CCCCO5)o4)cccc23)c(=O)n1 | -14.3 | 0.477 | 0 | 0 | 0 | 0 | 403.44 | 3.32 | 109.1 | 1 | 8 | 4 | 0.273 | 0.557 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc(C4CCCCO4)o3)cccc12 |
57_8I5G_II260818113747873611382a | CCC(=O)C(c1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C(C)CC | -14 | 0.5 | 0 | 0 | 0 | 0 | 379.46 | 2.93 | 103.8 | 1 | 7 | 7 | 0.381 | 0.677 | 28 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2ccccc12 |
57_8I5G_II260818113747873611451a | Nc1ncn(Cc2ccnc3c(-c4nc(C5CC[NH2+]CC5)co4)cccc23)c(=O)n1 | -14.4 | 0.48 | 1 | 0 | 0 | 0 | 404.45 | 0.91 | 129.3 | 2 | 8 | 4 | 0.286 | 0.517 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3nc(C4CC[NH2+]CC4)co3)cccc12 |
57_8I5G_II260818113747873611782a | CC1(C)Cc2ccc(-c3cccc4c(Cn5cnc(N)nc5=O)ccnc34)cc2O1 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 399.45 | 3.2 | 95.9 | 1 | 7 | 3 | 0.217 | 0.568 | 30 | 17 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc4c(c3)OCC4)cccc12 |
57_8I5G_II260818113747873611999a | Nc1ncn(Cc2ccnc3c(-c4ccc(C[NH2+]C5CC5)o4)cccc23)c(=O)n1 | -14.3 | 0.493 | 1 | 0 | 0 | 0 | 389.44 | 1.3 | 116.4 | 2 | 7 | 6 | 0.238 | 0.513 | 29 | 19 | GLU1545;TYR1548;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc(C[NH2+]C4CC4)o3)cccc12 |
57_8I5G_II260818113747873612129a | Cc1nn(CC2CC2)c(C)c1-c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.5 | 0.483 | 0 | 0 | 0 | 0 | 401.47 | 2.71 | 104.5 | 1 | 8 | 5 | 0.318 | 0.551 | 30 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cnn(CC4CC4)c3)cccc12 |
57_8I5G_II260818113747873612220a | CC1(C)C(O)CC1Oc1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.1 | 0.522 | 0 | 0 | 0 | 0 | 367.41 | 1.36 | 116.1 | 2 | 8 | 4 | 0.368 | 0.715 | 27 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(OC3CCC3)cccc12 |
57_8I5G_II260818113747873612258a | COc1ncc(C(C)C)cc1-c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.6 | 0.487 | 0 | 0 | 0 | 0 | 402.46 | 3.01 | 108.8 | 1 | 8 | 5 | 0.227 | 0.546 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cccnc3)cccc12 |
57_8I5G_II260818113747873612285a | Nc1ncn(Cc2ccnc3c(CC#CCN4CCNC4=O)cccc23)c(=O)n1 | -14.2 | 0.49 | 0 | 0 | 0 | 0 | 389.42 | 0.39 | 119 | 2 | 7 | 4 | 0.25 | 0.623 | 29 | 19 | GLN1541;GLU1545;TYR1548;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=C1NCCN1CC#CCc1cccc2c(Cn3cncnc3=O)ccnc12 |
57_8I5G_II260818113747873612390a | CCC(C)c1cccc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c1 | -15 | 0.517 | 0 | 0 | 0 | 0 | 385.47 | 4 | 86.7 | 1 | 6 | 5 | 0.217 | 0.561 | 29 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccccc3)cccc12 |
57_8I5G_II260818113747873612615a | COC1CCC(CCc2cccc3c(Cn4cnc(N)nc4=O)ccnc23)CC1 | -14 | 0.483 | 0 | 0 | 0 | 0 | 393.49 | 2.95 | 95.9 | 1 | 7 | 6 | 0.455 | 0.692 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CCC3CCCCC3)cccc12 |
57_8I5G_II260818113747873612637a | Nc1ncn(Cc2ccnc3c(Cc4cccc(C5CC5)n4)cccc23)c(=O)n1 | -14.1 | 0.486 | 0 | 0 | 0 | 0 | 384.44 | 2.68 | 99.6 | 1 | 7 | 5 | 0.227 | 0.568 | 29 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(Cc3cccc(C4CC4)n3)cccc12 |
57_8I5G_II260818113747873612656a | CC(NC(=O)NCc1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C1CCC1 | -14.1 | 0.47 | 0 | 0 | 0 | 0 | 407.48 | 1.8 | 127.8 | 3 | 7 | 6 | 0.381 | 0.572 | 30 | 19 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(NCc1cccc2c(Cn3cncnc3=O)ccnc12)NCC1CCC1 |
57_8I5G_II260818113747873612813a | C#CC[NH+]1CCCCC1c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.5 | 0.518 | 1 | 0 | 0 | 0 | 375.46 | 0.56 | 91.1 | 2 | 6 | 4 | 0.333 | 0.65 | 28 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCCC[NH2+]3)cccc12 |
57_8I5G_II260818113747873613079a | CC1(C)C2CCC(C2)C1CCc1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.6 | 0.487 | 0 | 0 | 0 | 0 | 403.53 | 3.82 | 86.7 | 1 | 6 | 5 | 0.5 | 0.7 | 30 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CCC3CC4CCC3C4)cccc12 |
57_8I5G_II260818113747873613671a | CCC([NH2+]c1cccc2c(Cn3cnc(N)nc3=O)ccnc12)C1CC1C | -14.4 | 0.533 | 1 | 0 | 0 | 0 | 365.46 | 1.45 | 103.3 | 2 | 6 | 6 | 0.4 | 0.644 | 27 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c([NH2+]CC3CC3)cccc12 |
57_8I5G_II260818113747873614496a | Cc1noc(C)c1C(C)[NH2+]Cc1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.2 | 0.473 | 1 | 0 | 0 | 0 | 406.47 | 1.25 | 129.3 | 2 | 8 | 6 | 0.286 | 0.493 | 30 | 20 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C[NH2+]Cc3cnoc3)cccc12 |
57_8I5G_II260818113747873614512a | CC([NH2+]C1CCCC1)C(=O)c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14 | 0.483 | 1 | 0 | 0 | 0 | 393.47 | 0.89 | 120.4 | 2 | 7 | 6 | 0.381 | 0.6 | 29 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(C[NH2+]C1CCCC1)c1cccc2c(Cn3cncnc3=O)ccnc12 |
57_8I5G_II260818113747873614644a | CCC(=O)c1[nH]c(C)c(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c1C | -14.7 | 0.49 | 0 | 0 | 0 | 0 | 402.46 | 3.02 | 119.5 | 2 | 7 | 5 | 0.227 | 0.495 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cc[nH]c3)cccc12 |
57_8I5G_II260818113747873614685a | CCc1cc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)cc(CC)n1 | -14.6 | 0.503 | 0 | 0 | 0 | 0 | 386.46 | 3 | 99.6 | 1 | 7 | 5 | 0.227 | 0.566 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccncc3)cccc12 |
57_8I5G_II260818113747873614856a | Nc1ncn(Cc2ccnc3c(-c4cc(C5CCC5)c(Cl)nn4)cccc23)c(=O)n1 | -14.6 | 0.487 | 0 | 0 | 0 | 0 | 419.88 | 3.19 | 112.5 | 1 | 8 | 4 | 0.238 | 0.54 | 30 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cc(C4CCC4)cnn3)cccc12 |
57_8I5G_II260818113747873615235a | Nc1ncn(Cc2ccnc3c(C4(c5ccc([O-])cc5)CCC4)cccc23)c(=O)n1 | -14.9 | 0.497 | -1 | 1 | 0 | 0 | 398.45 | 2.36 | 109.7 | 1 | 7 | 4 | 0.217 | 0.565 | 30 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3(c4ccccc4)CCC3)cccc12 |
57_8I5G_II260818113747873615409a | CC(C)Cc1csc(N)c1-c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14 | 0.483 | 0 | 0 | 0 | 0 | 406.52 | 3.33 | 112.7 | 2 | 8 | 5 | 0.238 | 0.526 | 29 | 20 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccsc3)cccc12 |
57_8I5G_II260818113747873615430a | Nc1ncn(Cc2ccnc3c([NH2+]C4CCCC5(C4)OCCO5)cccc23)c(=O)n1 | -14.2 | 0.473 | 1 | 0 | 0 | 0 | 409.47 | 0.7 | 121.8 | 2 | 8 | 4 | 0.429 | 0.608 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c([NH2+]C3CCCC4(C3)OCCO4)cccc12 |
57_8I5G_II260818113747873615652a | CC(C)(C)Cc1csc(N)c1-c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14 | 0.467 | 0 | 0 | 0 | 0 | 420.54 | 3.72 | 112.7 | 2 | 8 | 4 | 0.273 | 0.52 | 30 | 20 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccsc3)cccc12 |
57_8I5G_II260818113747873615769a | Nc1ncn(Cc2ccnc3c(OCC4(C(F)(F)F)CCCC4)cccc23)c(=O)n1 | -14 | 0.467 | 0 | 0 | 0 | 0 | 419.41 | 3.32 | 95.9 | 1 | 7 | 5 | 0.4 | 0.682 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(OCC3CCCC3)cccc12 |
57_8I5G_II260818113747873615889a | Nc1ncn(Cc2ccnc3c(C(=O)C4(O)CC5CCC4C5)cccc23)c(=O)n1 | -14.1 | 0.486 | 0 | 0 | 0 | 0 | 391.43 | 1.55 | 124 | 2 | 8 | 4 | 0.381 | 0.647 | 29 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(c1cccc2c(Cn3cncnc3=O)ccnc12)C1CC2CCC1C2 |
57_8I5G_II260818113747873616068a | CCCCC(CC(=O)[O-])c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.4 | 0.514 | -1 | 1 | 1 | 0 | 380.43 | 1.23 | 126.8 | 1 | 8 | 8 | 0.35 | 0.622 | 28 | 20 | GLN1541;GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2ccccc12 |
57_8I5G_II260818113747873616257a | CC([NH2+]CC1CCCC1)c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.3 | 0.511 | 1 | 0 | 0 | 0 | 379.49 | 1.63 | 103.3 | 2 | 6 | 6 | 0.429 | 0.677 | 28 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C[NH2+]CC3CCCC3)cccc12 |
57_8I5G_II260818113747873616318a | CCC(C)c1cc(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)on1 | -14.1 | 0.504 | 0 | 0 | 0 | 0 | 376.42 | 2.99 | 112.7 | 1 | 8 | 5 | 0.25 | 0.569 | 28 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccno3)cccc12 |
57_8I5G_II260818113747873616388a | Nc1ncn(Cc2ccnc3c(-c4ccc(CC5CC5)cc4)cccc23)c(=O)n1 | -14.5 | 0.5 | 0 | 0 | 0 | 0 | 383.46 | 3.44 | 86.7 | 1 | 6 | 5 | 0.217 | 0.57 | 29 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc(CC4CC4)cc3)cccc12 |
57_8I5G_II260818113747873616535a | Nc1ncn(Cc2ccnc3c(-c4ccc(CC5CC5)c(F)c4)cccc23)c(=O)n1 | -14 | 0.467 | 0 | 0 | 0 | 0 | 401.45 | 3.58 | 86.7 | 1 | 6 | 5 | 0.217 | 0.552 | 30 | 17 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc(CC4CC4)cc3)cccc12 |
57_8I5G_II260818113747873616866a | CC(Cc1cccc2c(Cn3cnc(N)nc3=O)ccnc12)NC(=O)C1CC1 | -14.1 | 0.504 | 0 | 0 | 0 | 0 | 378.44 | 1.27 | 115.8 | 2 | 7 | 6 | 0.35 | 0.667 | 28 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;THR1601;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(NCCc1cccc2c(Cn3cncnc3=O)ccnc12)C1CC1 |
57_8I5G_II260818113747873616990a | Nc1ncn(Cc2ccnc3c(CC4CCC5(CCC5)CC4)cccc23)c(=O)n1 | -14.5 | 0.5 | 0 | 0 | 0 | 0 | 389.5 | 3.72 | 86.7 | 1 | 6 | 4 | 0.478 | 0.735 | 29 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CC3CCC4(CCC4)CC3)cccc12 |
57_8I5G_II260818113747873617227a | Nc1ncn(Cc2ccnc3c(CCC4CC=CCC4)cccc23)c(=O)n1 | -14.1 | 0.522 | 0 | 0 | 0 | 0 | 361.45 | 3.11 | 86.7 | 1 | 6 | 5 | 0.333 | 0.706 | 27 | 19 | GLN1541;GLU1545;TYR1548;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CCC3CC=CCC3)cccc12 |
57_8I5G_II260818113747873617651a | Nc1ncn(Cc2ccnc3c(C4(C[NH2+]C5CC5)CCCCC4)cccc23)c(=O)n1 | -14.5 | 0.483 | 1 | 0 | 0 | 0 | 405.53 | 1.74 | 103.3 | 2 | 6 | 6 | 0.478 | 0.65 | 30 | 20 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3(C[NH2+]C4CC4)CCCCC3)cccc12 |
57_8I5G_II260818113747873617668a | Nc1ncn(Cc2ccnc3c(C4(c5cccnc5)CCC4)cccc23)c(=O)n1 | -14.5 | 0.5 | 0 | 0 | 0 | 0 | 384.44 | 2.68 | 99.6 | 1 | 7 | 4 | 0.227 | 0.581 | 29 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3(c4cccnc4)CCC3)cccc12 |
57_8I5G_II260818113747873617798a | Cc1nn(C(C)C)c(C)c1-c1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14 | 0.483 | 0 | 0 | 0 | 0 | 389.46 | 2.88 | 104.5 | 1 | 8 | 4 | 0.286 | 0.575 | 29 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3cn[nH]c3)cccc12 |
57_8I5G_II260818113747873617806a | Nc1ncn(Cc2ccnc3c(C(C(=O)[O-])C4CCCCC4)cccc23)c(=O)n1 | -14.7 | 0.507 | -1 | 1 | 1 | 0 | 392.44 | 1.23 | 126.8 | 1 | 8 | 5 | 0.381 | 0.692 | 29 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CC3CCCCC3)cccc12 |
57_8I5G_II260818113747873617967a | Nc1ncn(Cc2ccnc3c(CNC(=O)C4CC=CC4)cccc23)c(=O)n1 | -14.5 | 0.518 | 0 | 0 | 0 | 0 | 376.42 | 1.4 | 115.8 | 2 | 7 | 5 | 0.25 | 0.65 | 28 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=C(NCc1cccc2c(Cn3cncnc3=O)ccnc12)C1CC=CC1 |
57_8I5G_II260818113747873618346a | Nc1ncn(Cc2ccnc3c(CC45CCC(F)(CC4)CC5)cccc23)c(=O)n1 | -14.3 | 0.493 | 0 | 0 | 0 | 0 | 393.47 | 3.42 | 86.7 | 1 | 6 | 4 | 0.455 | 0.734 | 29 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(CC34CCC(CC3)CC4)cccc12 |
57_8I5G_II260818113747873618708a | Nc1ncn(Cc2ccnc3c(-c4ccnc(CC5CC5)n4)cccc23)c(=O)n1 | -14.3 | 0.493 | 0 | 0 | 0 | 0 | 385.43 | 2.23 | 112.5 | 1 | 8 | 5 | 0.238 | 0.56 | 29 | 19 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;PHE1594;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccnc(CC4CC4)n3)cccc12 |
57_8I5G_II260818113747873618709a | CCCC1CC(c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)CCO1 | -14 | 0.5 | 0 | 0 | 0 | 0 | 379.46 | 2.88 | 95.9 | 1 | 7 | 5 | 0.429 | 0.732 | 28 | 19 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(C3CCOCC3)cccc12 |
57_8I5G_II260818113747873618856a | Cc1[nH]c(-c2cccc3c(Cn4cnc(N)nc4=O)ccnc23)c(C)c1C | -14.2 | 0.526 | 0 | 0 | 0 | 0 | 360.42 | 2.74 | 102.5 | 2 | 6 | 3 | 0.2 | 0.585 | 27 | 18 | TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ILE1612;ARG1613;ALA1615;ARG1616;ARG1619 | O=c1ncncn1Cc1ccnc2c(-c3ccc[nH]3)cccc12 |
57_8I5G_II260818113747873618930a | C=C1C=C(C)CC(C)(C)C1Cc1cccc2c(Cn3cnc(N)nc3=O)ccnc12 | -14.9 | 0.497 | 0 | 0 | 0 | 0 | 401.51 | 3.91 | 86.7 | 1 | 6 | 4 | 0.333 | 0.716 | 30 | 18 | GLU1545;TYR1548;TRP1549;ASN1551;VAL1552;ILE1555;ILE1588;SER1589;GLY1592;MET1593;ALA1596;ASP1597;GLU1600;PHE1609;ARG1613;ALA1615;ARG1616;ARG1619 | C=C1C=CCCC1Cc1cccc2c(Cn3cncnc3=O)ccnc12 |
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