PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4hx5 | 2.19 | 2,013 | 19V | C | 301 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P28845,P28845,P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(C)[NH+]1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@@H]5C[C@@H]6C[C@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 | 572.778 | 2.9329 | 99.24 | 4 | 42 | 3 | 5 | 0.523502 |
4hx5 | 2.19 | 2,013 | 19V | D | 301 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P28845,P28845,P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)(C)[NH+]1CCN(c2ccc(N3CCN(C(=O)N[C@@H]4[C@@H]5C[C@@H]6C[C@H]4C[C@@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1 | 572.778 | 2.9329 | 99.24 | 4 | 42 | 3 | 5 | 0.523502 |
4hxl | 1.52 | 2,013 | 1A9 | A | 201 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | O60885 | Bromodomain-containing protein 4 | O=C(CCC1CCCCC1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1 | 491.66 | 5.2647 | 108.13 | 8 | 32 | 3 | 6 | 0.399062 |
4hxm | 1.5 | 2,013 | 1A8 | A | 201 | ic50 | = | 0.79 | uM | -6.102373 | MOAD | ic50=0.79uM | O60885 | Bromodomain-containing protein 4 | CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1 | 423.541 | 3.7043 | 108.13 | 7 | 27 | 3 | 6 | 0.538256 |
4hxn | 1.49 | 2,013 | 1A7 | A | 201 | ic50 | >= | 100,000 | nM | -4 | BindingDB | IC50=>100000nM | O60885 | Bromodomain-containing protein 4 | O=c1[nH]c(-c2ccccc2F)cs1 | 195.218 | 2.2425 | 32.86 | 1 | 13 | 1 | 2 | 0.743289 |
4hxr | 1.53 | 2,013 | 1A4 | A | 201 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | O60885 | Bromodomain-containing protein 4 | O=c1[nH]c(-c2cccc(NS(=O)(=O)c3cccs3)c2)cs1 | 338.435 | 2.9657 | 79.03 | 4 | 21 | 2 | 5 | 0.767425 |
4hxs | 1.43 | 2,013 | 1A3 | A | 201 | ic50 | = | 4.1 | uM | -5.387216 | MOAD | ic50=4.1uM | O60885 | Bromodomain-containing protein 4 | O=c1[nH]c(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)cs1 | 346.433 | 3.0453 | 79.03 | 5 | 23 | 2 | 4 | 0.745114 |
4hxw | 1.69 | 2,013 | 1A0 | A | 301 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | Q839Z1 | DNA gyrase subunit B | CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl | 427.945 | 2.4837 | 111.12 | 4 | 29 | 2 | 7 | 0.480987 |
4hxx | 2.09 | 2,013 | 1AY | A | 405 | ec50 | = | 200 | nM | -6.69897 | BindingDB | EC50=200nM | P53582 | Methionine aminopeptidase 1 | Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H]([NH2+]CCCCc2ccccc2)c2ccccc2)c1Cl | 507.489 | 5.89332 | 67.31 | 11 | 35 | 2 | 4 | 0.248482 |
4hy0 | 2.84 | 2,013 | 1AQ | A | 403 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | B | 403 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | C | 402 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | D | 403 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | E | 403 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | F | 403 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | G | 403 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy0 | 2.84 | 2,013 | 1AQ | H | 402 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P98170,P98170,P98170 | E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP,E3 ubiquitin-protein ligase XIAP | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy1 | 1.9 | 2,013 | 19X | A | 1401 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | A0A0J9WZF0 | Topoisomerase IV, subunit B | CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)N=C4)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl | 427.941 | 2.7182 | 101.88 | 4 | 29 | 2 | 5 | 0.623071 |
4hy1 | 1.9 | 2,013 | 19X | B | 1401 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | A0A0J9WZF0 | Topoisomerase IV, subunit B | CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)N=C4)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl | 427.941 | 2.7182 | 101.88 | 4 | 29 | 2 | 5 | 0.623071 |
4hy4 | 1.249 | 2,013 | 1BG | A | 402 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 | 525.738 | 0.0851 | 99.56 | 7 | 38 | 4 | 3 | 0.405995 |
4hy4 | 1.249 | 2,013 | 1BG | B | 402 | ic50 | = | 2.7 | nM | -8.568636 | MOAD | ic50=2.7nM | Q13490,Q13490 | Baculoviral IAP repeat-containing protein 2,Baculoviral IAP repeat-containing protein 2 | C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 | 525.738 | 0.0851 | 99.56 | 7 | 38 | 4 | 3 | 0.405995 |
4hy5 | 1.752 | 2,013 | 1AQ | A | 402 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hy5 | 1.752 | 2,013 | 1AQ | B | 402 | ic50 | = | 1.3 | nM | -8.886057 | MOAD | ic50=1.3nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 | 607.743 | -0.2085 | 118.02 | 9 | 43 | 4 | 5 | 0.31021 |
4hyf | 2.8 | 2,013 | 1AK | A | 1203 | ic50 | = | 86 | nM | -7.065502 | BindingDB | IC50=86nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 | 529.969 | 4.47828 | 140.45 | 6 | 37 | 0 | 10 | 0.310983 |
4hyf | 2.8 | 2,013 | 1AK | B | 1203 | ic50 | = | 86 | nM | -7.065502 | BindingDB | IC50=86nM | Q9H2K2,Q9H2K2 | Tankyrase-2,Tankyrase-2 | CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 | 529.969 | 4.47828 | 140.45 | 6 | 37 | 0 | 10 | 0.310983 |
4hyf | 2.8 | 2,013 | 1AK | C | 1203 | ic50 | = | 86 | nM | -7.065502 | BindingDB | IC50=86nM | Q9H2K2 | Tankyrase-2 | CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 | 529.969 | 4.47828 | 140.45 | 6 | 37 | 0 | 10 | 0.310983 |
4hyh | 1.7 | 2,013 | 1AM | A | 301 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | O14757 | Serine/threonine-protein kinase Chk1 | COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CC[NH2+]CC3)cs1)C2 | 451.532 | 1.3428 | 104.27 | 5 | 32 | 2 | 7 | 0.606846 |
4hyi | 1.399 | 2,013 | 1AO | A | 304 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | O14757 | Serine/threonine-protein kinase Chk1 | O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1 | 405.507 | 2.1177 | 79.66 | 4 | 29 | 2 | 6 | 0.545108 |
4hym | 1.9 | 2,013 | CJC | A | 401 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | A0A0J9WZF0 | Topoisomerase IV, subunit B | CCc1[nH]c2nc(Sc3cnc4ncc(=O)[nH]c4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl | 443.944 | 1.777 | 131.09 | 4 | 30 | 3 | 7 | 0.409415 |
4hys | 2.415 | 2,013 | 1BJ | A | 401 | ic50 | = | 0.055 | uM | -7.259637 | MOAD | ic50=0.055uM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-Jun-amino-terminal kinase-interacting protein 1 | O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1 | 309.373 | 2.5309 | 75.86 | 3 | 23 | 2 | 6 | 0.777328 |
4hyu | 2.152 | 2,013 | 1BK | A | 401 | ic50 | = | 6.2 | nM | -8.207608 | MOAD | ic50=6.2nM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-Jun-amino-terminal kinase-interacting protein 1 | CS(=O)(=O)CCCOc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 | 445.545 | 2.3444 | 119.23 | 8 | 31 | 2 | 9 | 0.507254 |
4hzm | 1.45 | 2,013 | 1BW | A | 400 | ki | = | 23.2 | uM | -4.634512 | MOAD | Ki=23.2uM | Q8ZQ06 | Beta-hexosaminidase | CCCC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 233.288 | -3.069 | 106.4 | 4 | 16 | 5 | 4 | 0.355085 |
4hzm | 1.45 | 2,013 | 1BW | B | 401 | ki | = | 23.2 | uM | -4.634512 | MOAD | Ki=23.2uM | Q8ZQ06 | Beta-hexosaminidase | CCCC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O | 233.288 | -3.069 | 106.4 | 4 | 16 | 5 | 4 | 0.355085 |
4hzt | 1.8 | 2,013 | 0ZA | A | 504 | ic50 | = | 0.75 | uM | -6.124939 | MOAD | ic50=0.75uM | P56817 | Beta-secretase 1 | CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc(=O)o[nH]2)=[NH+]1 | 397.886 | 1.7518 | 84.89 | 4 | 28 | 3 | 4 | 0.625845 |
4hzw | 1.701 | 2,013 | LNV | A | 509 | ic50 | = | 1.31 | nM | -8.882729 | MOAD | ic50=1.31nM | A9YN63 | Neuraminidase | CO[C@@H]([C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O)[C@H](O)CO | 346.34 | -6.0761 | 191.79 | 7 | 24 | 6 | 7 | 0.192143 |
4hzx | 2.2 | 2,013 | G39 | A | 508 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | A9YN63 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4hzz | 1.601 | 2,013 | G39 | A | 509 | ic50 | = | 8.31 | nM | -8.080399 | MOAD | ic50=8.31nM | A9YN63 | Neuraminidase | CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O | 284.356 | -1.2446 | 106.1 | 6 | 20 | 2 | 4 | 0.635667 |
4i0d | 1.91 | 2,013 | 1B7 | A | 504 | ic50 | = | 0.61 | uM | -6.21467 | MOAD | ic50=0.61uM | P56817 | Beta-secretase 1 | CCCc1cscc1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | 404.963 | 1.4667 | 66.13 | 6 | 27 | 2 | 4 | 0.765721 |
4i0f | 1.8 | 2,013 | 1BF | A | 504 | ic50 | = | 0.45 | uM | -6.346787 | MOAD | ic50=0.45uM | P56817 | Beta-secretase 1 | CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=[NH+]1 | 428.945 | 0.9043 | 94.81 | 5 | 29 | 3 | 5 | 0.562484 |
4i0i | 2.2 | 2,013 | 957 | A | 501 | ic50 | = | 470 | nM | -6.327902 | BindingDB | IC50=470nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1 | 451.603 | 3.2757 | 65.94 | 9 | 31 | 3 | 3 | 0.547891 |
4i0i | 2.2 | 2,013 | 957 | B | 501 | ic50 | = | 470 | nM | -6.327902 | BindingDB | IC50=470nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1 | 451.603 | 3.2757 | 65.94 | 9 | 31 | 3 | 3 | 0.547891 |
4i0i | 2.2 | 2,013 | 957 | C | 501 | ic50 | = | 470 | nM | -6.327902 | BindingDB | IC50=470nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1 | 451.603 | 3.2757 | 65.94 | 9 | 31 | 3 | 3 | 0.547891 |
4i0j | 1.99 | 2,013 | 842 | A | 505 | ic50 | = | 59 | nM | -7.229148 | BindingDB | IC50=59nM | P56817 | Beta-secretase 1 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1 | 483.583 | 2.9816 | 83.76 | 9 | 35 | 3 | 4 | 0.437649 |
4i0r | 2.1 | 2,013 | 1B4 | A | 701 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P43405 | Tyrosine-protein kinase SYK | COc1cc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)cc(OC)c1OC | 370.409 | 2.7889 | 98.36 | 6 | 27 | 2 | 6 | 0.692292 |
4i0s | 1.98 | 2,013 | 1B5 | A | 701 | ic50 | = | 36 | nM | -7.443697 | MOAD | ic50=36.0nM | P43405 | Tyrosine-protein kinase SYK | CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12 | 368.828 | 3.3032 | 88.49 | 3 | 26 | 2 | 5 | 0.580323 |
4i0t | 1.7 | 2,013 | 1B6 | A | 701 | ic50 | = | 26 | nM | -7.585027 | MOAD | ic50=26.0nM | P43405 | Tyrosine-protein kinase SYK | CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12 | 338.415 | 2.686 | 88.49 | 2 | 25 | 2 | 5 | 0.751738 |
4i0z | 1.8 | 2,013 | 1BB | A | 501 | ic50 | = | 0.47 | uM | -6.327902 | MOAD | ic50=0.47uM | P56817 | 2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE | CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc(=O)c(C#N)c[nH]2)=[NH+]1 | 432.935 | 2.03048 | 95.54 | 4 | 31 | 3 | 4 | 0.587449 |
4i10 | 2.07 | 2,013 | 1BS | A | 504 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P56817 | Beta-secretase 1 | CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc(=O)c3cnccc3[nH]2)=[NH+]1 | 458.973 | 2.707 | 84.64 | 4 | 33 | 3 | 4 | 0.438746 |
4i11 | 1.89 | 2,013 | 1CH | A | 504 | ic50 | = | 27.2 | uM | -4.565431 | MOAD | ic50=27.2uM | P56817 | Beta-secretase 1 | CC1(C)Cc2ccccc2C(N[C@@H](Cc2ccccc2)C(=O)[O-])=[NH+]1 | 322.408 | -0.2007 | 66.13 | 4 | 24 | 2 | 3 | 0.81922 |
4i12 | 1.78 | 2,013 | 1BC | A | 501 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | P56817 | Beta-secretase 1 | CCCc1scc(-c2cn[nH]c2)c1C[C@H]([NH+]=C1NC(C)(C)Cc2cc(Cl)ccc21)C1=NC(=O)CC=N1 | 522.098 | 3.5065 | 96.47 | 7 | 36 | 3 | 4 | 0.443669 |
4i1c | 2.0 | 2,013 | 1BE | A | 504 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P56817 | BETA-SECRETASE 1 | CCCc1scc(-c2cn[nH]c2)c1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | 471.026 | 1.8568 | 94.81 | 7 | 32 | 3 | 5 | 0.49088 |
4i3k | 3.3056 | 2,013 | 1BX | A | 505 | ki | >= | 30,000 | nM | -4.522879 | BindingDB | Ki=>30000nM,IC50=9700nM | O75874,O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic | Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1 | 231.251 | 1.69042 | 62.46 | 2 | 17 | 2 | 4 | 0.772996 |
4i3z | 2.05 | 2,012 | ADP | A | 301 | kd | = | 51.3 | uM | -4.289883 | MOAD | Kd=51.3uM | P24941 | Cyclin-dependent kinase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
4i3z | 2.05 | 2,012 | ADP | C | 301 | kd | = | 51.3 | uM | -4.289883 | MOAD | Kd=51.3uM | P24941 | Cyclin-dependent kinase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
4i41 | 2.7 | 2,013 | MIX | A | 500 | ic50 | = | 51 | nM | -7.29243 | BindingDB | IC50=51nM | P11309 | Serine/threonine-protein kinase pim-1 | O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21 | 446.504 | -2.1916 | 172.34 | 12 | 32 | 8 | 8 | 0.114422 |
4i4e | 1.55 | 2,013 | 1BQ | A | 1000 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | Q05397 | Focal adhesion kinase 1 | CN1c2ccc(-c3ccc(C(=O)N4CCC(CCO)CC4)cc3)cc2-c2[nH]ncc2S1(=O)=O | 466.563 | 3.1168 | 106.6 | 4 | 33 | 2 | 5 | 0.614508 |
4i4f | 1.75 | 2,013 | 1BR | A | 702 | ic50 | = | 0.64 | uM | -6.19382 | MOAD | ic50=0.64uM | Q05397 | Focal adhesion kinase 1 | CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O | 410.543 | 4.1352 | 67.23 | 3 | 29 | 1 | 5 | 0.704825 |
4i4i | 2.4948 | 2,013 | PEP | A | 401 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i4i | 2.4948 | 2,013 | PEP | B | 401 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i4i | 2.4948 | 2,013 | PEP | C | 401 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i4i | 2.4948 | 2,013 | PEP | D | 401 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i51 | 1.9 | 2,012 | SAH | A | 3001 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | Q9H9B1,P68431 | Histone-lysine N-methyltransferase EHMT1,H3K9 NE-ALLYL PEPTIDE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4i51 | 1.9 | 2,012 | SAH | B | 3001 | ic50 | = | 230 | nM | -6.638272 | BindingDB | IC50=230nM | Q9H9B1,P68431 | Histone-lysine N-methyltransferase EHMT1,H3K9 NE-ALLYL PEPTIDE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
4i53 | 2.5002 | 2,013 | 1C1 | A | 501 | kd | = | 110 | nM | -6.958607 | MOAD | Kd=110.0nM | C6G099 | HIV-1 glycoprotein | NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 404.853 | 0.1108 | 121.84 | 4 | 28 | 5 | 2 | 0.281868 |
4i53 | 2.5002 | 2,013 | 1C1 | B | 501 | kd | = | 110 | nM | -6.958607 | MOAD | Kd=110.0nM | C6G099 | HIV-1 glycoprotein | NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 404.853 | 0.1108 | 121.84 | 4 | 28 | 5 | 2 | 0.281868 |
4i54 | 2.5 | 2,013 | 1C1 | A | 501 | kd | = | 110 | nM | -6.958607 | MOAD | Kd=110.0nM | Q0ED31 | HIV-1 glycoprotein | NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 404.853 | 0.1108 | 121.84 | 4 | 28 | 5 | 2 | 0.281868 |
4i54 | 2.5 | 2,013 | 1C1 | B | 501 | kd | = | 110 | nM | -6.958607 | MOAD | Kd=110.0nM | Q0ED31 | HIV-1 glycoprotein | NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 404.853 | 0.1108 | 121.84 | 4 | 28 | 5 | 2 | 0.281868 |
4i5c | 2.1 | 2,013 | C5I | A | 1201 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P23458 | Tyrosine-protein kinase JAK1 | N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1 | 309.333 | 1.38478 | 103.49 | 2 | 23 | 1 | 6 | 0.76998 |
4i5c | 2.1 | 2,013 | C5I | B | 1205 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P23458 | Tyrosine-protein kinase JAK1 | N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1 | 309.333 | 1.38478 | 103.49 | 2 | 23 | 1 | 6 | 0.76998 |
4i5h | 1.9 | 2,013 | G17 | A | 401 | ki | < | 2 | nM | -8.69897 | MOAD | Ki<2.0nM | P63086 | Mitogen-activated protein kinase 1 | Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1 | 462.475 | 6.45062 | 66.91 | 5 | 34 | 2 | 4 | 0.357694 |
4i5i | 2.5 | 2,013 | 4I5 | A | 601 | ic50 | = | 652 | nM | -6.185752 | BindingDB | IC50=652nM | Q96EB6 | NAD-dependent protein deacetylase sirtuin-1 | NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 | 262.74 | 3.1166 | 58.88 | 1 | 18 | 2 | 1 | 0.762463 |
4i5i | 2.5 | 2,013 | 4I5 | B | 601 | ic50 | = | 652 | nM | -6.185752 | BindingDB | IC50=652nM | Q96EB6 | NAD-dependent protein deacetylase sirtuin-1 | NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21 | 262.74 | 3.1166 | 58.88 | 1 | 18 | 2 | 1 | 0.762463 |
4i5m | 1.801 | 2,013 | R78 | A | 401 | ic50 | = | 0.0088 | uM | -8.055517 | MOAD | ic50=0.0088uM | Q9NYY3 | Serine/threonine-protein kinase PLK2 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@@H+](C)CC4)cc3OC)nc2N1C1CCCC1 | 522.674 | 2.1397 | 104.13 | 7 | 38 | 3 | 7 | 0.511924 |
4i5p | 1.738 | 2,013 | 1D1 | A | 401 | ic50 | = | 0.377 | uM | -6.423659 | MOAD | ic50=0.377uM | Q9NYY3 | Serine/threonine-protein kinase PLK2 | CC[C@@H]1C(=O)N(C)c2cnc(-c3ccc[nH]3)nc2N1C1CCCC1 | 325.416 | 2.9757 | 65.12 | 3 | 24 | 1 | 4 | 0.942034 |
4i5x | 2.1 | 2,013 | FLF | A | 401 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | O60218 | Aldo-keto reductase family 1 member B10 | O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1 | 280.225 | 2.8125 | 52.16 | 3 | 20 | 1 | 3 | 0.940176 |
4i6b | 1.8 | 2,013 | 11G | A | 401 | ic50 | = | 1.17 | uM | -5.931814 | MOAD | ic50=1.17uM | Q9NYY3 | Serine/threonine-protein kinase PLK2 | CC[C@@H]1C(=O)N(C)c2cncnc2N1C1CCCC1 | 260.341 | 1.9806 | 49.33 | 2 | 19 | 0 | 4 | 0.815565 |
4i6f | 2.9 | 2,013 | 1C7 | A | 401 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5.0nM | Q9NYY3 | Serine/threonine-protein kinase PLK2 | CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCCC1 | 402.502 | 3.8333 | 67.15 | 4 | 30 | 0 | 6 | 0.663422 |
4i6g | 2.2 | 2,013 | FAD | A | 900 | kd | = | 40 | uM | -4.39794 | MOAD | Kd=40.0uM | Q9R194,Q9R194 | Cryptochrome-2,Cryptochrome-2 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
4i6g | 2.2 | 2,013 | FAD | B | 900 | kd | = | 40 | uM | -4.39794 | MOAD | Kd=40.0uM | Q9R194 | Cryptochrome-2 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 783.541 | -3.68796 | 368.59 | 13 | 53 | 7 | 23 | 0.044623 |
4i6h | 1.91 | 2,013 | 1C8 | A | 401 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | Q9NYY3 | Serine/threonine-protein kinase PLK2 | CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3cscn3)nc2N1C1CCCC1 | 409.519 | 3.2898 | 80.04 | 4 | 29 | 0 | 8 | 0.657823 |
4i6q | 1.85 | 2,013 | 1DT | A | 1202 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P52333 | Tyrosine-protein kinase JAK3 | C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C1CC1 | 322.368 | 3.2785 | 79.9 | 5 | 24 | 2 | 4 | 0.755254 |
4i71 | 1.28 | 2,013 | AGV | A | 401 | ki | = | 18 | nM | -7.744727 | MOAD | Ki=18.0nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | Nc1ncnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12 | 280.308 | -2.9787 | 132.72 | 3 | 20 | 6 | 6 | 0.355397 |
4i72 | 2.05 | 2,013 | UA2 | A | 402 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | Nc1ncnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 266.281 | -2.7591 | 144.89 | 2 | 19 | 6 | 6 | 0.347167 |
4i72 | 2.05 | 2,013 | UA2 | B | 402 | ki | = | 0.9 | nM | -9.045757 | MOAD | Ki=0.9nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | Nc1ncnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 266.281 | -2.7591 | 144.89 | 2 | 19 | 6 | 6 | 0.347167 |
4i73 | 2.18 | 2,013 | MBY | A | 402 | ki | = | 190 | nM | -6.721246 | MOAD | Ki=190.0nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)csc12 | 298.344 | -2.5342 | 110.88 | 3 | 20 | 5 | 6 | 0.428933 |
4i73 | 2.18 | 2,013 | MBY | B | 402 | ki | = | 190 | nM | -6.721246 | MOAD | Ki=190.0nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)csc12 | 298.344 | -2.5342 | 110.88 | 3 | 20 | 5 | 6 | 0.428933 |
4i73 | 2.18 | 2,013 | MBY | C | 402 | ki | = | 190 | nM | -6.721246 | MOAD | Ki=190.0nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)csc12 | 298.344 | -2.5342 | 110.88 | 3 | 20 | 5 | 6 | 0.428933 |
4i73 | 2.18 | 2,013 | MBY | D | 402 | ki | = | 190 | nM | -6.721246 | MOAD | Ki=190.0nM | Q57ZL6 | Inosine-adenosine-guanosine-nucleoside hydrolase | O=c1[nH]cnc2c(C[N@H+]3C[C@H](O)[C@H](O)[C@H]3CO)csc12 | 298.344 | -2.5342 | 110.88 | 3 | 20 | 5 | 6 | 0.428933 |
4i7e | 2.0 | 2,013 | PEP | A | 401 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i7e | 2.0 | 2,013 | PEP | B | 401 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i7e | 2.0 | 2,013 | PEP | C | 401 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i7e | 2.0 | 2,013 | PEP | D | 401 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | P00512,P00512,P00512 | 6-phosphofructokinase,6-phosphofructokinase,6-phosphofructokinase | C=C(OP(=O)([O-])[O-])C(=O)[O-] | 165.017 | -2.9047 | 112.55 | 3 | 10 | 0 | 6 | 0.251464 |
4i7f | 2.5 | 2,013 | NVE | A | 601 | ic50 | = | 100 | nM | -7 | MOAD | ic50=100.0nM | P04585,P04585 | Reverse transcriptase,Reverse transcriptase | CCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC | 524.558 | 5.6122 | 94.09 | 11 | 37 | 0 | 8 | 0.298838 |
4i7j | 1.67 | 2,013 | BNZ | A | 202 | kd | = | 480 | uM | -3.318759 | MOAD | Kd=480.0uM | P00720 | Lysozyme | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
4i7j | 1.67 | 2,013 | BNZ | B | 202 | kd | = | 480 | uM | -3.318759 | MOAD | Kd=480.0uM | P00720 | Lysozyme | c1ccccc1 | 78.114 | 1.6866 | 0 | 0 | 6 | 0 | 0 | 0.442628 |
4i7k | 1.72 | 2,013 | MBN | A | 202 | kd | = | 905 | uM | -3.043351 | MOAD | Kd=905.0uM | P00720 | Lysozyme | Cc1ccccc1 | 92.141 | 1.99502 | 0 | 0 | 7 | 0 | 0 | 0.458806 |
4i7k | 1.72 | 2,013 | MBN | B | 204 | kd | = | 905 | uM | -3.043351 | MOAD | Kd=905.0uM | P00720 | Lysozyme | Cc1ccccc1 | 92.141 | 1.99502 | 0 | 0 | 7 | 0 | 0 | 0.458806 |
4i7l | 1.52 | 2,013 | IPH | A | 202 | kd | = | 103 | uM | -3.987163 | MOAD | Kd=103.0uM | P00720 | Lysozyme | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
4i7l | 1.52 | 2,013 | IPH | B | 202 | kd | = | 103 | uM | -3.987163 | MOAD | Kd=103.0uM | P00720 | Lysozyme | Oc1ccccc1 | 94.113 | 1.3922 | 20.23 | 0 | 7 | 1 | 1 | 0.51473 |
4i7m | 1.48 | 2,013 | 2LP | A | 202 | kd | = | 0.000072 | M | -4.143015 | MOAD | Ka=13900.0M^-1 | P00720 | Lysozyme | C=CCc1ccccc1O | 134.178 | 2.1207 | 20.23 | 2 | 10 | 1 | 1 | 0.614084 |
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