ligand_id string | smiles string | vina_score float64 | mw float64 | clogp float64 | tpsa float64 | hbd int64 | hba int64 | rotb int64 | rings int64 | heavy_atoms int64 | formal_charge int64 | qed float64 | contact_residues string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
43_7SQO_II260802205721795337735b | Cc1cc(C(C)C)cc(Br)c1-c1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.9 | 511.47 | 4.81 | 88.55 | 2 | 5 | 3 | 5 | 33 | 0 | 0.527 | CYS107;VAL114;ASP115;GLN134;THR135;VAL138;GLN187;PHE227;TYR317;ILE320;ASN324;LYS327;ARG328;TYR343;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795337795a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(C(=O)C(O)Cn3cccn3)nc12 | -11.9 | 438.49 | 0.39 | 143.67 | 3 | 8 | 5 | 5 | 32 | 0 | 0.486 | VAL103;CYS107;ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;PHE227;THR231;ILE320;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795337797a | CCC1(CC)CC1Cc1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.9 | 410.57 | 3.32 | 88.55 | 2 | 5 | 5 | 5 | 30 | 0 | 0.789 | CYS107;ALA110;VAL114;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;ILE320;ASN324;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795360779a | CN(C)c1cc(Br)ccc1-c1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.9 | 498.43 | 3.45 | 91.79 | 2 | 6 | 3 | 5 | 32 | 0 | 0.575 | CYS107;ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;ASN324;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795371339a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(Cc3ncc(C4CCCC4)s3)nc12 | -11.9 | 465.63 | 3.66 | 101.44 | 2 | 7 | 4 | 6 | 33 | 0 | 0.61 | VAL114;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;ASP211;GLU212;HIS224;PHE227;TYR317;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353 |
43_7SQO_II260802210023014200122a | CCC[NH+](c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2)C1CCCC([NH3+])C1 | -11.9 | 433.56 | 2.11 | 96.19 | 3 | 4 | 5 | 5 | 32 | 2 | 0.574 | ALA110;THR111;VAL114;ASP115;PRO131;GLN134;THR135;MET191;GLU212;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014200155a | O=C1COc2ccc(-c3ncnc4ccccc34)c(CCCNC(=O)c3ccoc3)c2N1 | -11.9 | 428.45 | 3.58 | 106.35 | 2 | 6 | 6 | 5 | 32 | 0 | 0.455 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;PHE227;ILE320;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802210023014200477a | NNC(=O)c1nc(N)nc(-c2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)n1 | -11.9 | 429.4 | 0.67 | 183.92 | 4 | 10 | 3 | 5 | 32 | 0 | 0.205 | CYS107;THR111;VAL114;PRO131;GLN134;THR135;VAL138;GLN187;MET191;GLU212;HIS224;PHE227;ASN324;ARG328;HIS350;TYR354 |
43_7SQO_II260802210023014200544a | C[NH+](CC[NH3+])Cc1nnnn1-c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 433.48 | -1.14 | 139.79 | 3 | 7 | 6 | 5 | 32 | 2 | 0.349 | ALA110;THR111;VAL114;ASP115;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;GLU212;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014200936a | CC(O)C([NH3+])C(=O)NCC(=O)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 436.45 | -0.08 | 158.15 | 4 | 7 | 6 | 4 | 32 | 1 | 0.393 | ALA110;THR111;VAL114;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;PHE227;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II2608022100230142101459a | CCCCCC1CC(=O)N(c2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)C1 | -11.9 | 430.51 | 4.56 | 84.42 | 1 | 5 | 6 | 5 | 32 | 0 | 0.58 | ALA110;THR111;VAL114;ASP115;TRP120;PRO131;GLN134;THR135;GLN187;MET191;GLU212;HIS224;PHE227;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101583a | O=C1COc2ccc(-c3ncnc4ccccc34)c(C[NH+]3C4CCCC3CC(O)C4)c2N1 | -11.9 | 431.52 | 2.09 | 88.78 | 3 | 5 | 3 | 6 | 32 | 1 | 0.591 | VAL114;ASP115;TRP120;PRO131;GLN134;THR135;VAL209;CYS210;ASP211;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101838a | CC(C)(C)CN1C(N)=[NH+]CC1c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 431.52 | 1.43 | 107.34 | 3 | 6 | 3 | 5 | 32 | 1 | 0.579 | ALA110;THR111;VAL114;ASP115;ILE130;PRO131;GLN134;THR135;MET191;CYS210;ASP211;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101842a | NC(NCCCC[NH3+])=[NH+]CCc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 435.53 | -0.82 | 143.77 | 5 | 4 | 8 | 4 | 32 | 2 | 0.178 | VAL114;ASP115;PRO131;GLN134;GLN187;VAL209;GLU212;ILE320;LEU323;ASN324;LYS327;ARG328;PHE346;SER349;HIS350 |
43_7SQO_II2608022100230142101856a | CCC1(CNc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)NC(=O)NC1=O | -11.9 | 432.44 | 2.03 | 134.34 | 4 | 7 | 5 | 5 | 32 | 0 | 0.453 | ALA110;VAL114;ASP115;TRP120;PRO131;GLN134;GLN187;MET191;GLU212;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101969a | CC(C)NC(=O)CCCNc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 419.49 | 3.34 | 105.24 | 3 | 6 | 7 | 4 | 31 | 0 | 0.507 | THR111;VAL114;TRP120;ILE130;PRO131;GLN134;GLN187;MET191;VAL209;CYS210;ASP211;ILE320;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II2608022100230142137277a | CCCc1ccc(Nc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)cc1C | -11.9 | 424.5 | 5.63 | 76.14 | 2 | 5 | 5 | 5 | 32 | 0 | 0.434 | THR111;VAL114;ASP115;TRP120;PRO131;GLN134;THR135;GLN187;MET191;GLU212;HIS224;PHE227;ASN324;LYS327;ARG328;TYR343;PHE346;HIS350 |
43_7SQO_II2608022100230142137339b | O=C1COc2ccc(-c3ncnc4ccccc34)c(C(=O)C3CCC4(CC3)CC4)c2N1 | -11.9 | 413.48 | 4.78 | 81.18 | 1 | 5 | 3 | 6 | 31 | 0 | 0.625 | PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;PHE227;ILE320;LEU323;ASN324;LYS327;ARG328;PHE346;SER349;HIS350 |
43_7SQO_II2608022100230142137992a | CCCC(C)C(=O)NCCNc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 433.51 | 3.59 | 105.24 | 3 | 6 | 8 | 4 | 32 | 0 | 0.469 | CYS107;ALA110;THR111;VAL114;ASP115;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;ILE320;ASN324;LYS327;PHE346;HIS350;TYR354 |
43_7SQO_II260802210023014222189a | CC(C)CCc1nc(-c2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)no1 | -11.9 | 415.45 | 4.27 | 103.03 | 1 | 7 | 5 | 5 | 31 | 0 | 0.519 | THR111;VAL114;ASP115;ILE130;PRO131;GLN134;THR135;GLN187;CYS210;ASP211;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014250140a | O=C1COc2ccc(-c3ncnc4ccccc34)c(Cc3cc4ccncc4[nH]3)c2N1 | -11.9 | 407.43 | 4.09 | 92.79 | 2 | 5 | 3 | 6 | 31 | 0 | 0.47 | ALA110;THR111;VAL114;ASP115;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL209;CYS210;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802210023014250568a | CCOC1C[NH2+]CC1Cc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 405.48 | 1.77 | 89.95 | 2 | 5 | 5 | 5 | 30 | 1 | 0.675 | VAL114;ASP115;TRP120;PRO131;GLN134;THR135;GLN187;CYS210;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014250658a | O=C1COc2ccc(-c3ncnc4ccccc34)c([NH+]3c4ccccc4CC3CO)c2N1 | -11.9 | 425.47 | 2.39 | 88.78 | 3 | 5 | 3 | 6 | 32 | 1 | 0.469 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;MET191;CYS210;ASP211;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350;TYR354 |
43_7SQO_II260802210023014270164a | CCCCCc1[nH]nnc1-c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 414.47 | 4.15 | 105.68 | 2 | 6 | 6 | 5 | 31 | 0 | 0.459 | CYS107;THR111;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;MET191;VAL209;CYS210;ILE320;ASN324;LYS327;HIS350 |
43_7SQO_II260802210023014270514b | CC(C[NH3+])OC(Cc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2)C(=O)[O-] | -11.9 | 422.44 | -0.06 | 141.11 | 2 | 7 | 7 | 4 | 31 | 0 | 0.543 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;ASP211;GLU212;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014270583a | O=C1COc2ccc(-c3ncnc4ccccc34)c(CC3Cc4cccc([O-])c4C3)c2N1 | -11.9 | 422.46 | 3.66 | 87.17 | 1 | 5 | 3 | 6 | 32 | -1 | 0.545 | VAL114;TRP120;PRO131;GLN134;THR135;GLN187;MET191;VAL209;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014270615a | CC(C)CCS(=O)(=O)NC(=O)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 454.51 | 2.73 | 127.35 | 2 | 7 | 6 | 4 | 32 | 0 | 0.586 | CYS107;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014270659a | Cc1cc(SCc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)ccc1F | -11.9 | 431.49 | 5.37 | 64.11 | 1 | 5 | 4 | 5 | 31 | 0 | 0.44 | CYS107;THR111;VAL114;TRP120;CYS127;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;GLU212;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353;TYR354 |
43_7SQO_II260802210023014270677b | Cc1ccc(C(=O)C(O)c2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)nc1 | -11.9 | 426.43 | 3.25 | 114.3 | 2 | 7 | 4 | 5 | 32 | 0 | 0.482 | THR111;VAL114;ASP115;PRO131;GLN134;THR135;GLN187;CYS210;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014283662b | Cc1onc(-c2ccsc2)c1-c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.9 | 440.48 | 5.32 | 90.14 | 1 | 7 | 3 | 6 | 32 | 0 | 0.408 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;MET191;GLU212;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350;TYR354 |
43_7SQO_II260802211125555552161a | CCCCCCC([NH3+])C(=O)c1c(N2CCNC2=O)ccc2c1NC(=O)C21CCOCC1 | -11.9 | 429.54 | 1.98 | 115.38 | 3 | 4 | 8 | 4 | 31 | 1 | 0.433 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;ILE320;LYS327;TYR343;PHE346;HIS350;TYR354 |
43_7SQO_II260802211125555552731c | Cc1ocnc1C(=O)Nc1c(N2CCNC2=O)ccc2c1NC(=O)C21CCOCC1 | -11.9 | 411.42 | 1.77 | 125.8 | 3 | 6 | 3 | 5 | 30 | 0 | 0.707 | CYS107;ALA110;THR111;VAL114;TRP120;GLN134;THR135;VAL138;PHE227;TYR317;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353 |
43_7SQO_II260802211329027831233a | CC=CC(O)C1OC(=O)CC1c1cc(N)ncc1[NH+]1Cc2ccccc2C[C@H]1C(N)=O | -11.9 | 423.49 | 0.13 | 132.97 | 4 | 6 | 5 | 4 | 31 | 1 | 0.399 | CYS107;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;PHE227;THR231;TYR317;ILE320;ASN324;ARG328;HIS350;TYR354 |
43_7SQO_II260802211329027831647b | Cc1cc(C)c(Oc2cc(N)ncc2[NH+]2Cc3ccccc3C[C@H]2C(N)=O)cc1N | -11.9 | 404.49 | 1.78 | 121.69 | 4 | 5 | 4 | 4 | 30 | 1 | 0.494 | CYS107;THR111;VAL114;TRP120;CYS127;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;PHE227;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353;TYR354 |
43_7SQO_II260802211329027831671a | NC(=O)[C@@H]1Cc2ccccc2C[NH+]1c1cnc(N)cc1-c1ccc(N)c2cnccc12 | -11.9 | 411.49 | 1.59 | 125.35 | 4 | 5 | 3 | 5 | 31 | 1 | 0.381 | CYS107;THR111;VAL114;ASP115;TRP120;CYS127;PRO131;GLN134;MET191;CYS210;ASP211;ASN324;LYS327;ARG328;PHE346;HIS350;TYR354 |
43_7SQO_II260802211329027831694a | CC(C)CC1[NH2+]C(C)(c2cc(N)ncc2[NH+]2Cc3ccccc3C[C@H]2C(N)=O)OC1=O | -11.9 | 425.53 | -0.5 | 129.35 | 4 | 5 | 5 | 4 | 31 | 2 | 0.48 | THR111;VAL114;TRP120;CYS127;PRO131;GLN134;THR135;MET191;CYS210;ASP211;GLU212;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II260802211329027832018a | NC(=O)[C@@H]1Cc2ccccc2C[NH+]1c1cnc(N)cc1Cn1ccc(-c2cccs2)n1 | -11.9 | 431.55 | 1.76 | 104.26 | 3 | 5 | 5 | 5 | 31 | 1 | 0.448 | CYS107;THR111;VAL114;ASP115;TRP120;CYS127;PRO131;GLN134;THR135;MET191;CYS210;ASN324;LYS327;PHE346;HIS350;TYR354 |
43_7SQO_II260802211329027832020c | NC(=O)[C@@H]1Cc2ccccc2C[NH+]1c1cnc(N)cc1-c1cc(C2CC([NH3+])C2)ncn1 | -11.9 | 417.52 | -0.26 | 139.86 | 4 | 5 | 4 | 5 | 31 | 2 | 0.463 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;ILE320;ASN324;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802211329027879831a | NC(=O)[C@@H]1Cc2ccccc2C[NH+]1c1cnc(N)cc1C(CCCF)c1ccccc1 | -11.9 | 419.52 | 2.67 | 86.44 | 3 | 3 | 7 | 4 | 31 | 1 | 0.55 | CYS107;ALA110;THR111;VAL114;ASP115;PRO131;GLN134;THR135;GLN187;MET191;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802205422404308328a | CC[NH+](CCC(c1cc2cccnc2[nH]1)[NH+]1CCCC2(CCCC(=O)N2)C1)C(C)C | -11.8 | 413.61 | 1.02 | 66.66 | 4 | 2 | 7 | 4 | 30 | 2 | 0.548 | CYS107;ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;TYR317;ILE320;LEU323;ASN324;LYS327;PHE346;SER349;HIS350;TYR354 |
43_7SQO_II2608022057217953113827a | CC1C(CO)CCC[NH+]1c1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.8 | 428.56 | 0.26 | 113.22 | 4 | 6 | 3 | 5 | 31 | 1 | 0.558 | ALA110;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II2608022057217953128246a | CC(C)([NH3+])CCCc1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.8 | 400.55 | 1.29 | 116.19 | 3 | 5 | 5 | 4 | 29 | 1 | 0.699 | CYS107;ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;SER321;ASN324;HIS350;TYR354 |
43_7SQO_II260802205721795324522b | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(CCc3csc4c3CCCC4)nc12 | -11.8 | 464.64 | 3.68 | 88.55 | 2 | 6 | 4 | 6 | 33 | 0 | 0.615 | ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;SER321;LEU323;ASN324;LYS327;PHE346;SER349;HIS350;VAL353 |
43_7SQO_II260802205721795333886b | Cc1nn(C2COC2)cc1-c1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.8 | 436.52 | 1.69 | 115.6 | 2 | 7 | 3 | 6 | 32 | 0 | 0.642 | ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;SER321;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802205721795336834b | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(OCC[NH2+]Cc3ccccc3)nc12 | -11.8 | 450.57 | 1.09 | 114.39 | 3 | 6 | 7 | 5 | 33 | 1 | 0.465 | ALA110;THR111;VAL114;TRP120;ILE130;GLN134;THR135;VAL138;GLN187;GLU212;HIS224;PHE227;TYR317;ILE320;ASN324;ARG328;HIS350;VAL353 |
43_7SQO_II260802205721795337106b | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(C([NH3+])Cc3cccc(Cl)c3)nc12 | -11.8 | 454.99 | 2.13 | 116.19 | 3 | 5 | 4 | 5 | 32 | 1 | 0.558 | CYS107;THR111;VAL114;GLN134;THR135;VAL138;GLN187;MET191;GLU212;PHE227;THR231;TYR317;ILE320;LYS327;ARG328;PHE346;HIS350;VAL353 |
43_7SQO_II260802205721795337370a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(Cc3ncccc3C(F)(F)F)nc12 | -11.8 | 459.48 | 2.96 | 101.44 | 2 | 6 | 3 | 5 | 33 | 0 | 0.625 | ALA110;VAL114;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;HIS224;PHE227;THR231;TYR317;ILE320;ASN324;ARG328;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795337666a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(C(=O)c3ccc(F)c(F)c3)nc12 | -11.8 | 440.45 | 2.46 | 105.62 | 2 | 6 | 3 | 5 | 32 | 0 | 0.606 | ALA110;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;HIS224;PHE227;THR231;TYR317;ILE320;ASN324;ARG328;VAL353 |
43_7SQO_II260802205721795337754a | CCC(C)n1cc([O-])c(-c2cc(N3CCC[C@]4(CCCC(=O)N4)C3)n3cnc(N)c3n2)c1N | -11.8 | 451.56 | 2.05 | 142.56 | 3 | 7 | 4 | 5 | 33 | -1 | 0.551 | CYS107;THR111;VAL114;ASP115;GLU118;GLN134;THR135;VAL138;GLN187;PHE227;THR231;TYR317;ILE320;LYS327;ARG328;TYR343;PHE346;HIS350;TYR354 |
43_7SQO_II260802205721795337778a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(-c3nnn4c3NCCC4)nc12 | -11.8 | 422.5 | 1.02 | 131.29 | 3 | 8 | 2 | 6 | 31 | 0 | 0.558 | VAL114;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;GLU212;HIS224;PHE227;THR231;TYR317;ILE320;ASN324;ARG328;VAL353 |
43_7SQO_II260802205721795337795b | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(C(=O)C(O)Cn3cccn3)nc12 | -11.8 | 438.49 | 0.39 | 143.67 | 3 | 8 | 5 | 5 | 32 | 0 | 0.486 | VAL103;CYS107;ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;PHE227;THR231;TYR317;ILE320;ASN324;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795337978a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(Cc3ccnc4cccnc34)nc12 | -11.8 | 442.53 | 2.48 | 114.33 | 2 | 7 | 3 | 6 | 33 | 0 | 0.501 | CYS107;VAL114;ASP115;GLN134;THR135;VAL138;GLN187;HIS224;PHE227;TYR317;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795364220a | COCCc1cnc(N)c(-c2cc(N3CCC[C@]4(CCCC(=O)N4)C3)n3cnc(N)c3n2)n1 | -11.8 | 451.54 | 1.18 | 149.58 | 3 | 9 | 5 | 5 | 33 | 0 | 0.519 | ALA110;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;GLU212;HIS224;PHE227;THR231;TYR317;ILE320;SER321;ASN324;ARG328;HIS350;VAL353 |
43_7SQO_II260802205721795365593b | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(SCc3cc(F)cc(F)c3)nc12 | -11.8 | 458.54 | 3.52 | 88.55 | 2 | 6 | 4 | 5 | 32 | 0 | 0.459 | CYS107;ALA110;THR111;VAL114;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;ILE320;LEU323;ASN324;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795366793a | CCCC1(C)CN(c2cc(N3CCC[C@]4(CCCC(=O)N4)C3)n3cnc(N)c3n2)CCO1 | -11.8 | 441.58 | 2.35 | 101.02 | 2 | 7 | 4 | 5 | 32 | 0 | 0.751 | ALA110;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;SER321;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802205721795371149a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(Cc3ncoc3C3CCC3)nc12 | -11.8 | 435.53 | 2.8 | 114.58 | 2 | 7 | 4 | 6 | 32 | 0 | 0.647 | CYS107;ALA110;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;GLU212;HIS224;PHE227;ILE320;ASN324;ARG328;HIS350;TYR354 |
43_7SQO_II260802205721795371222a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(-c3ccc([O-])c4ncccc34)nc12 | -11.8 | 442.5 | 2.24 | 124.5 | 2 | 7 | 2 | 6 | 33 | -1 | 0.488 | ALA110;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;GLU212;HIS224;PHE227;THR231;TYR317;ILE320;ASN324;ARG328;HIS350;VAL353 |
43_7SQO_II260802205721795371230a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(CN3C(=O)C4CCCC43)nc12 | -11.8 | 423.52 | 1.46 | 108.86 | 2 | 6 | 3 | 6 | 31 | 0 | 0.724 | THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;ILE320;LEU323;ASN324;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795371260a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(C(=O)c3c[nH]c(C(=O)[O-])c3)nc12 | -11.8 | 436.45 | -0.13 | 161.54 | 3 | 8 | 4 | 5 | 32 | -1 | 0.477 | ALA110;VAL114;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;HIS224;PHE227;THR231;TYR317;ILE320;ASN324;ARG328 |
43_7SQO_II260802205721795371305b | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(-c3c([O-])nc4ccccn34)nc12 | -11.8 | 431.48 | 1.34 | 128.91 | 2 | 7 | 2 | 6 | 32 | -1 | 0.49 | ALA110;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;GLU212;HIS224;PHE227;THR231;TYR317;ILE320;ASN324;ARG328;HIS350;VAL353 |
43_7SQO_II260802205721795371532a | CC(=CCO)CC(O)c1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.8 | 414.51 | 1.31 | 129.01 | 4 | 7 | 5 | 4 | 30 | 0 | 0.543 | ALA110;THR111;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;HIS224;PHE227;THR231;TYR317;ILE320;SER321;ASN324;ARG328;HIS350;VAL353 |
43_7SQO_II260802205721795371857a | Cc1ccc(C)n1CC(=O)Nc1cc(N2CCC[C@]3(CCCC(=O)N3)C2)n2cnc(N)c2n1 | -11.8 | 450.55 | 2.01 | 122.58 | 3 | 6 | 4 | 5 | 33 | 0 | 0.559 | CYS107;THR111;VAL114;ASP115;PRO131;GLN134;THR135;VAL138;GLN187;PHE227;TYR317;ILE320;LYS327;ARG328;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802205721795390644a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(CC(O)C3CCCCC3=O)nc12 | -11.8 | 440.55 | 1.61 | 125.85 | 3 | 7 | 4 | 5 | 32 | 0 | 0.659 | ALA110;VAL114;TRP120;GLN134;THR135;VAL138;GLN187;GLU212;HIS224;PHE227;ILE320;ASN324;ARG328;HIS350;VAL353 |
43_7SQO_II260802205721795398424a | Nc1ncn2c(N3CCC[C@]4(CCCC(=O)N4)C3)cc(C3C=CC(CCP(=O)([O-])[O-])O3)nc12 | -11.8 | 474.46 | 0.25 | 160.97 | 2 | 9 | 5 | 5 | 33 | -2 | 0.457 | ALA110;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;PHE227;THR231;TYR317;ILE320;LEU323;ASN324;LYS327;PHE346;SER349;HIS350 |
43_7SQO_II260802210023014200093a | O=C1COc2ccc(-c3ncnc4ccccc34)c(CC=CCn3c([O-])ccc3[O-])c2N1 | -11.8 | 426.43 | 2.38 | 115.16 | 1 | 6 | 5 | 5 | 32 | -2 | 0.49 | CYS107;ALA110;THR111;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014200704a | C[NH+](CCc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2)CCn1cccn1 | -11.8 | 429.5 | 1.58 | 86.37 | 2 | 5 | 7 | 5 | 32 | 1 | 0.466 | ALA110;THR111;VAL114;ASP115;TRP120;PRO131;GLN134;THR135;GLN187;MET191;VAL209;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014200713a | CC(C[NH3+])(Cc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2)c1nn[nH]n1 | -11.8 | 417.45 | 0.88 | 146.21 | 3 | 7 | 5 | 5 | 31 | 1 | 0.437 | VAL114;ASP115;PRO131;GLN134;THR135;GLN187;MET191;GLU212;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014200794a | CCCCCC(=O)CC(=O)Nc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 432.48 | 4.11 | 110.28 | 2 | 6 | 8 | 4 | 32 | 0 | 0.409 | ALA110;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;MET191;ASP211;PHE227;ILE320;LEU323;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014200936b | CC(O)C([NH3+])C(=O)NCC(=O)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 436.45 | -0.08 | 158.15 | 4 | 7 | 6 | 4 | 32 | 1 | 0.393 | ALA110;THR111;VAL114;TRP120;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;PHE227;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II2608022100230142101167a | NC(=O)c1cc(F)ccc1Nc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 429.41 | 3.61 | 119.23 | 3 | 6 | 4 | 5 | 32 | 0 | 0.456 | ALA110;THR111;VAL114;ASP115;TRP120;CYS127;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101526b | CC([NH3+])(CCC(=O)[O-])CCc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 420.47 | 1.09 | 131.88 | 2 | 6 | 7 | 4 | 31 | 0 | 0.588 | VAL114;ASP115;TRP120;PRO131;THR135;GLN187;MET191;VAL209;CYS210;ASP211;ILE320;ASN324;LYS327;ARG328;TYR343;PHE346;HIS350 |
43_7SQO_II2608022100230142101605a | CC[NH2+]C(CC)CC(=O)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 405.48 | 2.56 | 97.79 | 2 | 5 | 7 | 4 | 30 | 1 | 0.589 | THR111;VAL114;ASP115;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;PHE227;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101663a | NNC(=O)C(CCC(=O)[O-])[NH2+]c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 436.43 | -1.29 | 175.97 | 4 | 8 | 7 | 4 | 32 | 0 | 0.153 | ALA110;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;GLN187;MET191;GLU212;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101781a | NC(=O)Cc1cncc(-c2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)c1 | -11.8 | 411.42 | 2.72 | 120.09 | 2 | 6 | 4 | 5 | 31 | 0 | 0.533 | ALA110;THR111;VAL114;ASP115;TRP120;ILE130;PRO131;GLN134;THR135;MET191;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142101813b | Cc1ccc(CNc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)nc1 | -11.8 | 397.44 | 3.94 | 89.03 | 2 | 6 | 4 | 5 | 30 | 0 | 0.542 | ALA110;THR111;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;MET191;CYS210;TYR317;ILE320;ASN324;LYS327;PHE346;HIS350;VAL353 |
43_7SQO_II2608022100230142101856c | CCC1(CNc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)NC(=O)NC1=O | -11.8 | 432.44 | 2.03 | 134.34 | 4 | 7 | 5 | 5 | 32 | 0 | 0.453 | ALA110;THR111;VAL114;TRP120;PRO131;GLN134;THR135;GLN187;MET191;ASP211;PHE227;ILE320;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II2608022100230142102083a | CNC(=O)C(C)(CC1CC1)Nc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 431.5 | 3.34 | 105.24 | 3 | 6 | 6 | 5 | 32 | 0 | 0.553 | CYS107;THR111;VAL114;ASP115;TRP120;GLN134;THR135;VAL209;CYS210;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350;TYR354 |
43_7SQO_II2608022100230142117356a | CC(C)(C)C([NH2+]Cc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2)C(N)=O | -11.8 | 420.49 | 1.59 | 123.81 | 3 | 5 | 5 | 4 | 31 | 1 | 0.578 | ALA110;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;MET191;ASP211;GLU212;ILE320;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II2608022100230142137306b | CC(C(=O)NCCCC[NH3+])c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 420.49 | 1.87 | 120.85 | 3 | 5 | 7 | 4 | 31 | 1 | 0.504 | CYS107;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;ASP211;GLU212;PHE227;ILE320;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II2608022100230142137428a | NC(=O)CNC(=O)COC(=O)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 435.4 | 0.39 | 162.6 | 3 | 8 | 6 | 4 | 32 | 0 | 0.468 | CYS107;THR111;PRO131;GLN134;THR135;VAL138;PHE227;THR231;TYR232;TYR317;ILE320;SER321;ASN324;LYS327;ARG328;HIS350;VAL353;TYR354 |
43_7SQO_II2608022100230142137746a | CC([NH2+]c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2)C(=O)C(=O)[O-] | -11.8 | 392.37 | -0.47 | 137.92 | 2 | 7 | 5 | 4 | 29 | 0 | 0.442 | CYS107;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;CYS210;ASN324;HIS350;TYR354 |
43_7SQO_II2608022100230142138002a | CCCC1(Nc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)CCCC1 | -11.8 | 402.5 | 5.15 | 76.14 | 2 | 5 | 5 | 5 | 30 | 0 | 0.617 | VAL114;PRO131;GLN134;THR135;GLN187;MET191;VAL209;CYS210;ASP211;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II2608022100230142138044a | Cc1cc(CC(=O)c2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)cc(C)n1 | -11.8 | 424.46 | 4.06 | 94.07 | 1 | 6 | 4 | 5 | 32 | 0 | 0.497 | THR111;VAL114;ASP115;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ASP211;PHE227;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802210023014222285a | Nc1ccc(Br)cc1C(=O)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 475.3 | 4.2 | 107.2 | 2 | 6 | 3 | 5 | 31 | 0 | 0.34 | CYS107;THR111;VAL114;ASP115;TRP120;PRO131;GLN134;ASN324;LYS327;ARG328;TYR343;PHE346;HIS350 |
43_7SQO_II260802210023014222611a | CC1C(O)C(O)C(O)C[NH+]1Cc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 437.48 | -0.5 | 129.24 | 5 | 7 | 3 | 5 | 32 | 1 | 0.374 | CYS107;ALA110;THR111;VAL114;ASP115;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;MET191;CYS210;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802210023014250140b | O=C1COc2ccc(-c3ncnc4ccccc34)c(Cc3cc4ccncc4[nH]3)c2N1 | -11.8 | 407.43 | 4.09 | 92.79 | 2 | 5 | 3 | 6 | 31 | 0 | 0.47 | THR111;VAL114;ASP115;TRP120;CYS127;PRO131;GLN134;MET191;VAL209;CYS210;ILE320;ASN324;LYS327;PHE346;HIS350 |
43_7SQO_II260802210023014250744a | CCCCc1[nH]c(Nc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)nc1[O-] | -11.8 | 429.46 | 3.51 | 127.88 | 3 | 7 | 6 | 5 | 32 | -1 | 0.428 | CYS107;ALA110;THR111;VAL114;ASP115;TRP120;CYS127;ILE130;PRO131;GLN134;THR135;VAL138;CYS210;ILE320;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802210023014250868a | O=C1COc2ccc(-c3ncnc4ccccc34)c(CNC(=O)c3cccc(F)c3)c2N1 | -11.8 | 428.42 | 3.7 | 93.21 | 2 | 5 | 4 | 5 | 32 | 0 | 0.517 | CYS107;THR111;VAL114;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;GLU212;PHE227;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353;TYR354 |
43_7SQO_II260802210023014250974a | O=C(CCc1nn[nH]n1)NCc1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 430.43 | 1.39 | 147.67 | 3 | 8 | 6 | 5 | 32 | 0 | 0.416 | CYS107;THR111;VAL114;PRO131;GLN134;THR135;VAL138;ILE320;LEU323;ASN324;LYS327;ARG328;PHE346;SER349;HIS350;TYR354 |
43_7SQO_II260802210023014283453a | O=C1COc2ccc(-c3ncnc4ccccc34)c([NH2+]C3C=C(CO)C(O)C3O)c2N1 | -11.8 | 421.43 | -0.15 | 141.41 | 5 | 7 | 4 | 5 | 31 | 1 | 0.291 | CYS107;VAL114;PRO131;GLN134;THR135;VAL138;PHE227;ILE320;ASN324;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802210023014283466a | CCS(=O)(=O)NCC(C)[NH+](C)c1c(-c2ncnc3ccccc23)ccc2c1NC(=O)CO2 | -11.8 | 456.55 | 1.1 | 114.72 | 3 | 6 | 7 | 4 | 32 | 1 | 0.491 | CYS107;THR111;VAL114;TRP120;PRO131;GLN134;THR135;GLN187;MET191;ILE320;LEU323;ASN324;LYS327;PHE346;SER349;HIS350 |
43_7SQO_II260802210023014283958b | Cc1csc(C[NH+]=C(N)Nc2c(-c3ncnc4ccccc34)ccc3c2NC(=O)CO3)n1 | -11.8 | 446.52 | 1.4 | 129.02 | 4 | 6 | 4 | 5 | 32 | 1 | 0.275 | THR111;VAL114;TRP120;PRO131;GLN134;THR135;GLN187;MET191;ILE320;ASN324;LYS327;ARG328;HIS350 |
43_7SQO_II260802211125555552757a | O=C1NCCN1c1ccc2c(c1CC[NH+]1CCCCS1(=O)=O)NC(=O)C21CCOCC1 | -11.8 | 449.55 | -0.23 | 109.25 | 3 | 5 | 4 | 5 | 31 | 1 | 0.588 | CYS107;TRP120;ILE130;PRO131;GLN134;THR135;VAL138;MET191;CYS210;ASP211;PHE227;TYR317;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353 |
43_7SQO_II260802211125555552863a | O=C1NCCN1c1ccc2c(c1-c1ncnc3cc([O-])ccc13)NC(=O)C21CCOCC1 | -11.8 | 430.44 | 1.9 | 119.51 | 2 | 6 | 2 | 6 | 32 | -1 | 0.641 | ALA110;THR111;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;TYR317;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353 |
43_7SQO_II260802211125555552898a | Cc1[nH]cc2c(=O)n(-c3c(N4CCNC4=O)ccc4c3NC(=O)C43CCOCC3)ncc12 | -11.8 | 434.46 | 1.55 | 121.35 | 3 | 5 | 2 | 6 | 32 | 0 | 0.565 | ALA110;THR111;VAL114;TRP120;CYS127;PRO131;GLN134;THR135;VAL138;PHE227;TYR317;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353 |
43_7SQO_II260802211329027831105b | CCC(C[NH+]1CCCCC1)c1cc(N)ncc1[NH+]1Cc2ccccc2C[C@H]1C(N)=O | -11.8 | 409.58 | 0.35 | 90.88 | 4 | 3 | 6 | 4 | 30 | 2 | 0.555 | CYS107;THR111;VAL114;GLN134;THR135;VAL138;GLN187;CYS210;ILE320;ASN324;LYS327;PHE346;HIS350;VAL353;TYR354 |
43_7SQO_II260802211329027831405b | C=C(Cc1cc(N)ncc1[NH+]1Cc2ccccc2C[C@H]1C(N)=O)c1ccc([O-])cc1 | -11.8 | 400.48 | 1.12 | 109.5 | 3 | 4 | 5 | 4 | 30 | 0 | 0.596 | VAL114;ASP115;PRO131;GLN134;THR135;GLN187;MET191;CYS210;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802211329027831413a | CCCCCC1(Cc2cc(N)ncc2[NH+]2Cc3ccccc3C[C@H]2C(N)=O)OCCO1 | -11.8 | 425.55 | 1.66 | 104.9 | 3 | 5 | 8 | 4 | 31 | 1 | 0.558 | CYS107;VAL114;TRP120;PRO131;GLN134;THR135;VAL138;GLN187;MET191;GLU212;PHE227;THR231;TYR317;ILE320;ASN324;LYS327;ARG328;HIS350;VAL353;TYR354 |
43_7SQO_II260802211329027831422b | NC(=O)[C@@H]1Cc2ccccc2C[NH+]1c1cnc(N)cc1C[NH2+]CC1CC2(CC2)C1 | -11.8 | 393.54 | 0.04 | 103.05 | 4 | 3 | 6 | 5 | 29 | 2 | 0.557 | VAL114;GLN134;THR135;VAL138;GLN187;MET191;CYS210;GLU212;ILE320;ASN324;LYS327;ARG328;PHE346;HIS350 |
43_7SQO_II260802211329027831482a | CC(c1ccc2c(c1)COC2)c1cc(N)ncc1[NH+]1Cc2ccccc2C[C@H]1C(N)=O | -11.8 | 415.52 | 1.97 | 95.67 | 3 | 4 | 4 | 5 | 31 | 1 | 0.607 | VAL114;PRO131;GLN134;THR135;VAL138;GLN187;MET191;CYS210;ASP211;PHE227;THR231;TYR317;ILE320;LEU323;ASN324;LYS327;ARG328;PHE346;SER349;HIS350;VAL353 |
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