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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4gee | 1.7 | 2,013 | 0WT | A | 301 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | Q839Z1 | DNA gyrase subunit B | CCc1[nH]c2nc(Oc3cncnc3)nc(N3C[C@@H]4[C@@H]([NH3+])[C@@H]4C3)c2c1Cl | 372.84 | 1.4325 | 107.46 | 4 | 26 | 2 | 6 | 0.716973 |
4gfd | 1.8 | 2,012 | 0YB | A | 301 | ki | = | 330 | pM | -9.481486 | MOAD | Ki=330.0pM | P65248,P65248 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O | 584.511 | 3.16062 | 108.66 | 7 | 38 | 2 | 6 | 0.443878 |
4gfd | 1.8 | 2,012 | 0YB | B | 301 | ki | = | 330 | pM | -9.481486 | MOAD | Ki=330.0pM | P65248,P65248 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O | 584.511 | 3.16062 | 108.66 | 7 | 38 | 2 | 6 | 0.443878 |
4gfg | 2.35 | 2,013 | 0XF | A | 701 | ic50 | = | 32 | nM | -7.49485 | BindingDB | IC50=32nM | P43405 | Tyrosine-protein kinase SYK | Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3[NH3+])nnc2C(N)=O)nc1C | 356.454 | 1.29594 | 133.46 | 5 | 26 | 4 | 6 | 0.637845 |
4gfm | 2.3 | 2,013 | 0X2 | A | 1201 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | O60674 | Tyrosine-protein kinase JAK2 | O=C1C=C(NC(=O)c2c(Cl)cccc2Cl)CC=N1 | 283.114 | 2.6082 | 58.53 | 2 | 18 | 1 | 2 | 0.906521 |
4gfn | 1.9 | 2,013 | SUY | A | 301 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | Q839Z1 | DNA gyrase subunit B | CCc1[nH]c2nc(Sc3cncnc3)nc(N3C[C@@H]4[C@@H]([NH3+])[C@@H]4C3)c2c1Cl | 388.908 | 1.7914 | 98.23 | 4 | 26 | 2 | 6 | 0.661021 |
4gfo | 2.3 | 2,013 | 0X2 | A | 1206 | ki | = | 0.24 | uM | -6.619789 | MOAD | Ki=0.24uM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | O=C1C=C(NC(=O)c2c(Cl)cccc2Cl)CC=N1 | 283.114 | 2.6082 | 58.53 | 2 | 18 | 1 | 2 | 0.906521 |
4gg5 | 2.423 | 2,012 | 0J3 | A | 1401 | ic50 | = | 0.93 | nM | -9.031517 | MOAD | ic50=0.93nM | P08581 | Hepatocyte growth factor receptor | C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 | 446.453 | 3.1086 | 75.74 | 5 | 32 | 2 | 5 | 0.465449 |
4gg7 | 2.27 | 2,012 | 0J8 | A | 1401 | ic50 | = | 6.5 | nM | -8.187087 | MOAD | ic50=6.5nM | P08581 | Hepatocyte growth factor receptor | O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1 | 499.477 | 3.3257 | 128.27 | 6 | 36 | 2 | 8 | 0.307631 |
4ggl | 1.69 | 2,013 | CJC | A | 301 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | Q839Z1 | DNA gyrase 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 |
4ggz | 1.75 | 2,013 | BTN | A | 900 | kd | = | 0.066 | nM | -10.180456 | MOAD | Kd=0.066nM | Q89U61 | Bradavidin 2 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4ggz | 1.75 | 2,013 | BTN | B | 900 | kd | = | 0.066 | nM | -10.180456 | MOAD | Kd=0.066nM | Q89U61 | Bradavidin 2 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4ggz | 1.75 | 2,013 | BTN | C | 900 | kd | = | 0.066 | nM | -10.180456 | MOAD | Kd=0.066nM | Q89U61 | Bradavidin 2 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4ggz | 1.75 | 2,013 | BTN | D | 900 | kd | = | 0.066 | nM | -10.180456 | MOAD | Kd=0.066nM | Q89U61 | Bradavidin 2 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4gh8 | 1.85 | 2,013 | NDP | A | 202 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | P0ABQ4 | Dihydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 741.393 | -5.0974 | 375.47 | 13 | 48 | 5 | 23 | 0.119838 |
4gh8 | 1.85 | 2,013 | NDP | B | 202 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | P0ABQ4 | Dihydrofolate reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 741.393 | -5.0974 | 375.47 | 13 | 48 | 5 | 23 | 0.119838 |
4ghi | 1.5 | 2,013 | 0X3 | A | 401 | kd | = | 81 | nM | -7.091515 | MOAD | Kd=81.0nM | Q99814 | Endothelial PAS domain-containing protein 1 | O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12 | 308.656 | 3.6671 | 94.09 | 3 | 21 | 1 | 6 | 0.585759 |
4gid | 2.0 | 2,012 | 0GH | A | 501 | ki | = | 0.017 | nM | -10.769551 | MOAD | Ki=0.017nM | P56817 | Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O | 666.865 | 1.9995 | 161.52 | 16 | 47 | 5 | 6 | 0.157222 |
4gid | 2.0 | 2,012 | 0GH | B | 501 | ki | = | 0.017 | nM | -10.769551 | MOAD | Ki=0.017nM | P56817 | Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O | 666.865 | 1.9995 | 161.52 | 16 | 47 | 5 | 6 | 0.157222 |
4gid | 2.0 | 2,012 | 0GH | C | 501 | ki | = | 0.017 | nM | -10.769551 | MOAD | Ki=0.017nM | P56817 | Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O | 666.865 | 1.9995 | 161.52 | 16 | 47 | 5 | 6 | 0.157222 |
4gid | 2.0 | 2,012 | 0GH | D | 501 | ki | = | 0.017 | nM | -10.769551 | MOAD | Ki=0.017nM | P56817 | Beta-secretase 1 | CC(C)CNC(=O)[C@@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O | 666.865 | 1.9995 | 161.52 | 16 | 47 | 5 | 6 | 0.157222 |
4gih | 2.0 | 2,013 | 0X5 | A | 1201 | ki | = | 0.0048 | uM | -8.318759 | MOAD | Ki=0.0048uM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl | 350.205 | 3.9892 | 71.09 | 4 | 23 | 2 | 3 | 0.875929 |
4gii | 2.31 | 2,013 | 0X6 | A | 1201 | ki | = | 1.8 | nM | -8.744727 | MOAD | Ki=1.8nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1 | 375.215 | 3.86088 | 94.88 | 4 | 25 | 2 | 4 | 0.848434 |
4giu | 1.667 | 2,013 | 636 | A | 404 | ki | = | 4.7 | uM | -5.327902 | MOAD | Ki=4.7uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Cc1ccc(C(=O)[O-])c(Nc2c(C)cccc2C(=O)[O-])c1 | 283.283 | 0.77404 | 92.29 | 4 | 21 | 1 | 5 | 0.894497 |
4giu | 1.667 | 2,013 | 636 | B | 404 | ki | = | 4.7 | uM | -5.327902 | MOAD | Ki=4.7uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Cc1ccc(C(=O)[O-])c(Nc2c(C)cccc2C(=O)[O-])c1 | 283.283 | 0.77404 | 92.29 | 4 | 21 | 1 | 5 | 0.894497 |
4gj2 | 2.4 | 2,013 | 0XH | A | 1201 | ki | = | 2.5 | nM | -8.60206 | MOAD | Ki=2.5nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl | 368.195 | 3.9372 | 71.09 | 4 | 24 | 2 | 3 | 0.858989 |
4gj3 | 2.5 | 2,013 | 0XP | A | 1201 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P29597 | Non-receptor tyrosine-protein kinase TYK2 | N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1 | 393.205 | 3.80888 | 94.88 | 4 | 26 | 2 | 4 | 0.82608 |
4gj6 | 2.58 | 2,013 | 0LS | A | 1002 | ic50 | = | 14,000 | nM | -4.853872 | BindingDB | IC50=14000nM | P00797,P00797 | Renin,Renin | Clc1ccc(N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)c2ccccc2)cc1 | 377.939 | 4.5302 | 19.85 | 6 | 27 | 1 | 1 | 0.668554 |
4gj6 | 2.58 | 2,013 | 0LS | A | 1001 | ic50 | = | 14,000 | nM | -4.853872 | BindingDB | IC50=14000nM | P00797,P00797 | Renin,Renin | Clc1ccc(N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)c2ccccc2)cc1 | 377.939 | 4.5302 | 19.85 | 6 | 27 | 1 | 1 | 0.668554 |
4gj6 | 2.58 | 2,013 | 0LS | B | 1002 | ic50 | = | 14,000 | nM | -4.853872 | BindingDB | IC50=14000nM | P00797,P00797 | Renin,Renin | Clc1ccc(N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)c2ccccc2)cc1 | 377.939 | 4.5302 | 19.85 | 6 | 27 | 1 | 1 | 0.668554 |
4gj6 | 2.58 | 2,013 | 0LS | B | 1001 | ic50 | = | 14,000 | nM | -4.853872 | BindingDB | IC50=14000nM | P00797,P00797 | Renin,Renin | Clc1ccc(N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)c2ccccc2)cc1 | 377.939 | 4.5302 | 19.85 | 6 | 27 | 1 | 1 | 0.668554 |
4gj7 | 2.8 | 2,013 | 0LT | A | 1001 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)C(C)C)ccc1OC | 455.619 | 3.0132 | 64.61 | 12 | 33 | 1 | 4 | 0.499939 |
4gj7 | 2.8 | 2,013 | 0LT | B | 1001 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | P00797 | Renin | COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)C(C)C)ccc1OC | 455.619 | 3.0132 | 64.61 | 12 | 33 | 1 | 4 | 0.499939 |
4gj8 | 2.5 | 2,013 | 0LU | A | 1002 | kd | >= | 500,000 | nM | -3.30103 | BindingDB | Kd=>500000nM | P00797,P00797 | Renin,Renin | O[C@@H](CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1 | 326.485 | 2.7128 | 24.67 | 4 | 23 | 2 | 2 | 0.902897 |
4gj8 | 2.5 | 2,013 | 0LU | A | 1001 | kd | >= | 500,000 | nM | -3.30103 | BindingDB | Kd=>500000nM | P00797,P00797 | Renin,Renin | O[C@@H](CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1 | 326.485 | 2.7128 | 24.67 | 4 | 23 | 2 | 2 | 0.902897 |
4gja | 2.6 | 2,013 | 0M3 | A | 1001 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | P00797 | Renin | Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1 | 478.638 | 2.17352 | 91.88 | 8 | 34 | 3 | 3 | 0.463436 |
4gja | 2.6 | 2,013 | 0M3 | B | 1001 | ic50 | = | 500 | nM | -6.30103 | BindingDB | IC50=500nM | P00797 | Renin | Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1 | 478.638 | 2.17352 | 91.88 | 8 | 34 | 3 | 3 | 0.463436 |
4gjc | 2.4 | 2,013 | 0MJ | A | 1001 | ic50 | = | 0.09 | uM | -7.045757 | MOAD | ic50=0.09uM | P00797 | Renin | Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1 | 492.621 | 2.27922 | 101.11 | 6 | 35 | 3 | 4 | 0.491481 |
4gjc | 2.4 | 2,013 | 0MJ | B | 1001 | ic50 | = | 0.09 | uM | -7.045757 | MOAD | ic50=0.09uM | P00797 | Renin | Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1 | 492.621 | 2.27922 | 101.11 | 6 | 35 | 3 | 4 | 0.491481 |
4gjd | 2.65 | 2,013 | 0N0 | A | 1001 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00797 | Renin | COCCCCC1(CNC(=O)[C@@H]2C[NH2+]C[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 | 578.755 | 3.25012 | 110.34 | 11 | 41 | 3 | 5 | 0.302802 |
4gjd | 2.65 | 2,013 | 0N0 | B | 1001 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P00797 | Renin | COCCCCC1(CNC(=O)[C@@H]2C[NH2+]C[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 | 578.755 | 3.25012 | 110.34 | 11 | 41 | 3 | 5 | 0.302802 |
4gk2 | 2.195 | 2,013 | L66 | A | 1001 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P29320 | EPH receptor A3 | COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 | 417.425 | 2.35482 | 106.55 | 3 | 31 | 2 | 8 | 0.468733 |
4gkm | 1.6683 | 2,013 | 683 | A | 404 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Cc1ccc(Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1 | 269.256 | 0.46562 | 92.29 | 4 | 20 | 1 | 5 | 0.870343 |
4gkm | 1.6683 | 2,013 | 683 | B | 404 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Cc1ccc(Nc2ccccc2C(=O)[O-])c(C(=O)[O-])c1 | 269.256 | 0.46562 | 92.29 | 4 | 20 | 1 | 5 | 0.870343 |
4gl5 | 3.48 | 2,012 | G29 | A | 601 | ic50 | = | 112.3 | nM | -6.94962 | BindingDB | IC50=112.3nM | P11511 | Cytochrome P450 19A1 | CC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 | 352.474 | 3.8818 | 43.37 | 2 | 26 | 0 | 3 | 0.708465 |
4gl7 | 3.9 | 2,012 | 0XJ | A | 601 | ic50 | = | 11.8 | nM | -7.928118 | BindingDB | IC50=11.8nM | P11511 | Cytochrome P450 19A1 | CCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 | 366.501 | 4.2719 | 43.37 | 2 | 27 | 0 | 3 | 0.685552 |
4glw | 2.0 | 2,012 | 0XT | A | 402 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | C1CKI0 | DNA ligase | COc1nc2nc(N)nc(N)c2nc1C | 206.209 | -0.09878 | 112.83 | 1 | 15 | 2 | 7 | 0.669305 |
4glw | 2.0 | 2,012 | 0XT | B | 402 | kd | = | 0.8 | uM | -6.09691 | MOAD | Kd=0.8uM | C1CKI0 | DNA ligase | COc1nc2nc(N)nc(N)c2nc1C | 206.209 | -0.09878 | 112.83 | 1 | 15 | 2 | 7 | 0.669305 |
4gmy | 2.403 | 2,013 | 0X5 | A | 1201 | ki | = | 0.028 | uM | -7.552842 | MOAD | Ki=0.028uM | O60674 | Tyrosine-protein kinase JAK2 | O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl | 350.205 | 3.9892 | 71.09 | 4 | 23 | 2 | 3 | 0.875929 |
4gpj | 1.6 | 2,012 | 0Q1 | A | 201 | ic50 | = | 1,259 | nM | -5.899974 | BindingDB | IC50=1259nM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1ccc2c(c1)[C@](O)(c1ccccc1)CC2 | 305.377 | 4.14054 | 46.26 | 2 | 23 | 1 | 3 | 0.773697 |
4gq0 | 2.1 | 2,013 | QAP | A | 401 | ki | = | 46 | nM | -7.337242 | BindingDB | IC50=80nM,Ki=46nM | O60218 | Aldo-keto reductase family 1 member B10 | O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1 | 284.311 | 2.8969 | 66.76 | 5 | 21 | 2 | 4 | 0.503108 |
4gq3 | 1.56 | 2,012 | 0RO | A | 601 | kd | = | 158 | nM | -6.801343 | BindingDB | Kd=158nM,IC50=446nM | O00255 | Menin | CCCc1cc2c(N3CCN(C4=[NH+]CC(C)(C)S4)CC3)ncnc2s1 | 376.575 | 1.7278 | 46.23 | 3 | 25 | 1 | 6 | 0.883955 |
4gq4 | 1.27 | 2,012 | 0RT | A | 601 | ic50 | = | 190 | nM | -6.721246 | BindingDB | IC50=190nM | O00255 | Menin | CC1(C)C[NH+]=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1 | 416.518 | 1.8801 | 46.23 | 2 | 27 | 1 | 6 | 0.810206 |
4gqe | 1.8 | 2,013 | 6KJ | A | 804 | ki | = | 7.4 | mM | -2.130768 | MOAD | Ki=7.4mM | P29476 | Nitric oxide synthase, brain | CC(C)(C)ONC(=[NH2+])/N=C/CC[C@H]([NH3+])C(=O)[O-] | 245.303 | -3.3674 | 126.98 | 5 | 17 | 3 | 3 | 0.265276 |
4gqe | 1.8 | 2,013 | 6KJ | B | 803 | ki | = | 7.4 | mM | -2.130768 | MOAD | Ki=7.4mM | P29476 | Nitric oxide synthase, brain | CC(C)(C)ONC(=[NH2+])/N=C/CC[C@H]([NH3+])C(=O)[O-] | 245.303 | -3.3674 | 126.98 | 5 | 17 | 3 | 3 | 0.265276 |
4gqi | 1.948 | 2,013 | M49 | A | 304 | ic50 | = | 20.7 | uM | -4.68403 | MOAD | ic50=20.7uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CC(=O)NCC[C@H]1C(=O)Nc2ccc(NC(C)=O)cc21 | 275.308 | 1.2069 | 87.3 | 4 | 20 | 3 | 3 | 0.771426 |
4gqi | 1.948 | 2,013 | M49 | B | 303 | ic50 | = | 20.7 | uM | -4.68403 | MOAD | ic50=20.7uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CC(=O)NCC[C@H]1C(=O)Nc2ccc(NC(C)=O)cc21 | 275.308 | 1.2069 | 87.3 | 4 | 20 | 3 | 3 | 0.771426 |
4gql | 1.15 | 2,013 | R47 | A | 306 | ki | = | 0.26 | nM | -9.585027 | MOAD | Ki=0.26nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P@](=O)([O-])c1ccc(Br)cc1 | 814.99 | 1.0622 | 247.71 | 18 | 52 | 3 | 11 | 0.119912 |
4gqp | 2.0 | 2,013 | B40 | H | 1201 | kd | = | 0.79 | nM | -9.102373 | MOAD | Kd=0.79nM | null | null | C[NH2+][C@@H](C)Cc1ccccc1 | 150.245 | 0.8108 | 16.61 | 3 | 11 | 1 | 0 | 0.65644 |
4gqr | 1.2 | 2,012 | MYC | A | 504 | ki | = | 110 | uM | -3.958607 | MOAD | Ki=110.0uM | P04746 | Pancreatic alpha-amylase | O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 | 318.237 | 1.6936 | 151.59 | 1 | 23 | 6 | 8 | 0.37075 |
4gr0 | 1.497 | 2,013 | R4B | A | 306 | ki | = | 0.28 | nM | -9.552842 | MOAD | Ki=0.28nM | P39900 | Macrophage metalloelastase | C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P@](=O)([O-])c1ccc(Br)cc1)C(N)=O | 700.934 | 4.0418 | 167.45 | 12 | 44 | 3 | 7 | 0.187602 |
4gr3 | 1.494 | 2,013 | R45 | A | 306 | ki | = | 15.5 | nM | -7.809668 | MOAD | Ki=15.5nM | P39900 | Macrophage metalloelastase | NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@@](=O)([O-])c1ccc(Br)cc1 | 704.447 | -1.2582 | 247.71 | 17 | 45 | 3 | 11 | 0.140014 |
4gr8 | 1.299 | 2,013 | R4C | A | 306 | ki | = | 14.7 | nM | -7.832683 | MOAD | Ki=14.7nM | P39900 | Macrophage metalloelastase | C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)([O-])c1ccc(Br)cc1)C(N)=O | 590.391 | 1.7214 | 167.45 | 11 | 37 | 3 | 7 | 0.285997 |
4gr9 | 2.291 | 2,013 | 372 | A | 303 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CC(=O)Nc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C | 243.266 | 1.61868 | 73.2 | 2 | 18 | 1 | 3 | 0.857287 |
4gr9 | 2.291 | 2,013 | 372 | B | 304 | ic50 | = | 7 | uM | -5.154902 | MOAD | ic50=7.0uM | P16083,P16083 | Ribosyldihydronicotinamide dehydrogenase [quinone],Ribosyldihydronicotinamide dehydrogenase [quinone] | CC(=O)Nc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C | 243.266 | 1.61868 | 73.2 | 2 | 18 | 1 | 3 | 0.857287 |
4grb | 2.15 | 2,013 | 0XG | A | 402 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | P68400 | Casein kinase II subunit alpha | COc1nc(Nc2ccc(C(=O)N(C)C)cc2)ncc1-c1cc(C(=O)[O-])cs1 | 397.436 | 2.0226 | 107.48 | 6 | 28 | 1 | 8 | 0.677894 |
4gs8 | 2.99 | 2,013 | MGJ | A | 1101 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM,EC50=530nM | P14735 | Insulin-degrading enzyme | CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@H+](CCCc1ccccc1)CC(=O)[O-] | 401.467 | -2.5494 | 131.45 | 12 | 29 | 4 | 5 | 0.311002 |
4gs8 | 2.99 | 2,013 | MGJ | B | 1101 | ic50 | = | 100 | nM | -7 | BindingDB | IC50=100nM,EC50=530nM | P14735 | Insulin-degrading enzyme | CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@H+](CCCc1ccccc1)CC(=O)[O-] | 401.467 | -2.5494 | 131.45 | 12 | 29 | 4 | 5 | 0.311002 |
4gsy | 1.71 | 2,012 | 0Y5 | A | 301 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | Q6GJI9,Q6GJI9 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)[O-])c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O | 503.477 | 1.43962 | 108.66 | 6 | 36 | 2 | 6 | 0.52944 |
4gsy | 1.71 | 2,012 | 0Y5 | B | 301 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | Q6GJI9,Q6GJI9 | Thymidylate kinase,Thymidylate kinase | Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)[O-])c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O | 503.477 | 1.43962 | 108.66 | 6 | 36 | 2 | 6 | 0.52944 |
4gtm | 2.2 | 2,012 | 7TM | B | 503 | ic50 | = | 9.2 | nM | -8.036212 | MOAD | ic50=9.2nM | Q04631,Q02293 | Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha,Protein farnesyltransferase subunit beta | CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1 | 670.836 | 5.79148 | 129.79 | 13 | 48 | 1 | 9 | 0.177065 |
4gto | 2.15 | 2,012 | 7TO | B | 502 | ic50 | = | 10.5 | nM | -7.978811 | MOAD | ic50=10.5nM | Q04631,Q02293 | Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha,Protein farnesyltransferase subunit beta | COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1 | 675.711 | 4.35118 | 134.83 | 9 | 46 | 0 | 10 | 0.18751 |
4gts | 2.45 | 2,012 | 7TP | B | 403 | ic50 | = | 12.8 | nM | -7.89279 | MOAD | ic50=12.8nM | Q08602,Q08603 | Geranylgeranyl transferase type-2 subunit alpha,Geranylgeranyl transferase type-2 subunit beta | COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1 | 612.708 | 5.0292 | 118.11 | 9 | 44 | 1 | 9 | 0.230503 |
4gtt | 2.05 | 2,012 | 7TQ | B | 403 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | Q08602,Q08603 | Geranylgeranyl transferase type-2 subunit alpha,Geranylgeranyl transferase type-2 subunit beta | COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1 | 676.799 | 5.41138 | 129.79 | 10 | 49 | 1 | 9 | 0.20797 |
4gtv | 1.95 | 2,012 | 7TR | B | 403 | ic50 | = | 38 | nM | -7.420216 | MOAD | ic50=38.0nM | Q08602,Q08603 | Geranylgeranyl transferase type-2 subunit alpha,Geranylgeranyl transferase type-2 subunit beta | CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1 | 642.782 | 4.96338 | 121 | 10 | 46 | 0 | 9 | 0.238043 |
4gu6 | 1.95 | 2,013 | 10N | A | 701 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | Q05397 | Focal adhesion kinase 1 | CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O | 432.509 | 3.50448 | 114.77 | 6 | 31 | 2 | 6 | 0.48184 |
4gu6 | 1.95 | 2,013 | 10N | B | 701 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | Q05397 | Focal adhesion kinase 1 | CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O | 432.509 | 3.50448 | 114.77 | 6 | 31 | 2 | 6 | 0.48184 |
4gu9 | 2.4 | 2,013 | 4GU | A | 701 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q05397 | Focal adhesion kinase 1 | Fc1ccccc1Nc1ncnc2[nH]ncc12 | 229.218 | 2.2356 | 66.49 | 2 | 17 | 2 | 4 | 0.706762 |
4gu9 | 2.4 | 2,013 | 4GU | B | 701 | kd | = | 43 | uM | -4.366532 | MOAD | Kd=43.0uM | Q05397 | Focal adhesion kinase 1 | Fc1ccccc1Nc1ncnc2[nH]ncc12 | 229.218 | 2.2356 | 66.49 | 2 | 17 | 2 | 4 | 0.706762 |
4gue | 1.8 | 2,013 | QCT | A | 401 | kd | = | 5.8 | uM | -5.236572 | MOAD | Kd=5.8uM | P18654 | Ribosomal protein S6 kinase alpha-3 | C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O | 448.38 | 0.4887 | 190.28 | 3 | 32 | 7 | 11 | 0.275988 |
4guy | 2.0 | 2,012 | KLJ | A | 306 | ki | = | 10 | nM | -8 | BindingDB | Ki=10.0nM | P39900 | Macrophage metalloelastase | COc1ccc(CCS(=O)(=O)NCC(=O)NO)cc1 | 288.325 | -0.3375 | 104.73 | 7 | 19 | 3 | 5 | 0.470223 |
4gv0 | 1.9 | 2,013 | 8ME | A | 601 | ic50 | = | 1.3 | uM | -5.886057 | MOAD | ic50=1.3uM | Q9Y6F1 | Poly [ADP-ribose] polymerase 3 | C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1 | 322.368 | 2.1281 | 87.74 | 5 | 24 | 2 | 4 | 0.753036 |
4gv1 | 1.49 | 2,013 | 0XZ | A | 501 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P31749 | RAC-alpha serine/threonine-protein kinase | [NH3+]C1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | 429.932 | 1.4321 | 121.78 | 6 | 30 | 4 | 5 | 0.471909 |
4gv4 | 1.8 | 2,013 | MEJ | A | 601 | ic50 | = | 0.89 | uM | -6.05061 | MOAD | ic50=0.89uM | Q9Y6F1 | Poly [ADP-ribose] polymerase 3 | C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 | 321.38 | 2.7331 | 74.85 | 5 | 24 | 2 | 3 | 0.758546 |
4gv7 | 2.89 | 2,013 | MEW | A | 1101 | ic50 | = | 5,600 | nM | -5.251812 | BindingDB | IC50=5600nM | P09874 | Poly [ADP-ribose] polymerase 1 | Cc1nc2ccccc2c(=O)[nH]1 | 160.176 | 1.23152 | 45.75 | 0 | 12 | 1 | 2 | 0.629623 |
4gv7 | 2.89 | 2,013 | MEW | B | 1101 | ic50 | = | 5,600 | nM | -5.251812 | BindingDB | IC50=5600nM | P09874 | Poly [ADP-ribose] polymerase 1 | Cc1nc2ccccc2c(=O)[nH]1 | 160.176 | 1.23152 | 45.75 | 0 | 12 | 1 | 2 | 0.629623 |
4gv7 | 2.89 | 2,013 | MEW | C | 1101 | ic50 | = | 5,600 | nM | -5.251812 | BindingDB | IC50=5600nM | P09874 | Poly [ADP-ribose] polymerase 1 | Cc1nc2ccccc2c(=O)[nH]1 | 160.176 | 1.23152 | 45.75 | 0 | 12 | 1 | 2 | 0.629623 |
4gv7 | 2.89 | 2,013 | MEW | D | 1101 | ic50 | = | 5,600 | nM | -5.251812 | BindingDB | IC50=5600nM | P09874 | Poly [ADP-ribose] polymerase 1 | Cc1nc2ccccc2c(=O)[nH]1 | 160.176 | 1.23152 | 45.75 | 0 | 12 | 1 | 2 | 0.629623 |
4gv8 | 2.1 | 2,013 | DUP | A | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8SDV3,Q8SDV3,Q8SDV3 | DUTPase,DUTPase,DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
4gv8 | 2.1 | 2,013 | DUP | B | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8SDV3,Q8SDV3,Q8SDV3,Q8SDV3 | DUTPase,DUTPase,DUTPase,DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
4gv8 | 2.1 | 2,013 | DUP | C | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8SDV3,Q8SDV3 | DUTPase,DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
4gv8 | 2.1 | 2,013 | DUP | D | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8SDV3,Q8SDV3,Q8SDV3 | DUTPase,DUTPase,DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
4gv8 | 2.1 | 2,013 | DUP | E | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8SDV3,Q8SDV3,Q8SDV3 | DUTPase,DUTPase,DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
4gv8 | 2.1 | 2,013 | DUP | F | 201 | kd | = | 0.32 | uM | -6.49485 | MOAD | Kd=0.32uM | Q8SDV3,Q8SDV3 | DUTPase,DUTPase | O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 | 463.125 | -4.4267 | 258.26 | 8 | 28 | 3 | 14 | 0.307472 |
4gvm | 2.16 | 2,013 | LF2 | A | 303 | ic50 | = | 1.49 | uM | -5.826814 | MOAD | ic50=1.49uM | P12497 | Gag-Pol polyprotein | Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 461.763 | 5.23222 | 62.25 | 4 | 28 | 0 | 4 | 0.533419 |
4gw6 | 2.65 | 2,013 | LF2 | A | 303 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=1.7e+2nM | P12497 | Gag-Pol polyprotein | Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)[O-] | 461.763 | 5.23222 | 62.25 | 4 | 28 | 0 | 4 | 0.533419 |
4gw8 | 2.0 | 2,012 | 3RA | A | 401 | ic50 | = | 0.88 | uM | -6.055517 | MOAD | ic50=0.88uM | P11309 | Serine/threonine-protein kinase pim-1 | O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2 | 307.309 | 2.4071 | 72.28 | 3 | 23 | 1 | 5 | 0.944859 |
4gwk | 1.534 | 2,012 | 3PG | A | 501 | kd | = | 460 | uM | -3.337242 | MOAD | Kd=460.0uM | P52209 | 6-phosphogluconate dehydrogenase, decarboxylating | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
4gwk | 1.534 | 2,012 | 3PG | A | 504 | kd | = | 460 | uM | -3.337242 | MOAD | Kd=460.0uM | P52209 | 6-phosphogluconate dehydrogenase, decarboxylating | O=C([O-])[C@H](O)COP(=O)([O-])[O-] | 183.032 | -4.0575 | 132.78 | 4 | 11 | 1 | 7 | 0.437959 |
4gyw | 1.7 | 2,012 | UDP | A | 1101 | ic50 | = | 1,800 | nM | -5.744727 | BindingDB | IC50=1800nM | O15294,P68400 | UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,Casein kinase II subunit alpha | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
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