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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4wzv | 1.65 | 2,015 | E40 | B | 301 | ic50 | = | 0.43 | nM | -9.366532 | MOAD | ic50=0.43nM | P14780,P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9,Matrix metalloproteinase-9,Matrix metalloproteinase-9 | COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1 | 567.62 | 3.2532 | 142.55 | 11 | 40 | 2 | 8 | 0.20429 |
4x1f | 2.0 | 2,015 | 3WF | A | 501 | kd | = | 10.8 | nM | -7.966576 | MOAD | Kd=10.8nM | O75469 | Nuclear receptor subfamily 1 group I member 2 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | 296.41 | 3.6126 | 40.46 | 0 | 22 | 2 | 2 | 0.718002 |
4x1g | 2.25 | 2,015 | 3WF | A | 501 | kd | = | 11.5 | uM | -4.939302 | MOAD | Kd=11.5uM | O75469 | Nuclear receptor subfamily 1 group I member 2 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | 296.41 | 3.6126 | 40.46 | 0 | 22 | 2 | 2 | 0.718002 |
4x1g | 2.25 | 2,015 | 3WG | A | 502 | ki | = | 3.01 | uM | -5.521434 | MOAD | Ki=3.01uM | O75469 | Nuclear receptor subfamily 1 group I member 2 | ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl | 444.227 | 5.9001 | 0 | 0 | 19 | 0 | 0 | 0.408518 |
4x24 | 1.5 | 2,015 | TDI | A | 301 | ki | = | 166 | pM | -9.779892 | MOAD | Ki=166.0pM | A5F5R2,A5F5R2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CSC[C@H]1C[N@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
4x24 | 1.5 | 2,015 | TDI | B | 301 | ki | = | 166 | pM | -9.779892 | MOAD | Ki=166.0pM | A5F5R2,A5F5R2 | 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | CSC[C@H]1C[N@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O | 294.404 | -0.7213 | 92.26 | 4 | 20 | 4 | 5 | 0.59713 |
4x2a | 2.0 | 2,015 | 3WL | A | 203 | ki | = | 0.183 | uM | -6.737549 | MOAD | Ki=0.183uM | Q9CPU0,Q9CPU0 | Lactoylglutathione lyase,Lactoylglutathione lyase | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
4x2a | 2.0 | 2,015 | 3WL | B | 201 | ki | = | 0.183 | uM | -6.737549 | MOAD | Ki=0.183uM | Q9CPU0,Q9CPU0 | Lactoylglutathione lyase,Lactoylglutathione lyase | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 270.24 | 2.5768 | 90.9 | 1 | 20 | 3 | 5 | 0.591055 |
4x2i | 1.2 | 2,015 | 3X0 | A | 202 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | O60885 | Bromodomain-containing protein 4 | Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C | 324.815 | 4.48432 | 33.95 | 1 | 23 | 0 | 4 | 0.661318 |
4x2l | 2.55 | 2,015 | 3WP | A | 401 | ic50 | = | 36,000 | nM | -4.443697 | BindingDB | IC50=36000nM | P56817 | Beta-secretase 1 | C[C@@]1(c2ccc(F)cc2F)CCSC(N)=[NH+]1 | 243.302 | 0.7122 | 39.99 | 1 | 16 | 2 | 2 | 0.762456 |
4x3t | 2.14 | 2,015 | 45E | A | 101 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | Q8VDS3,Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7,Chromobox protein homolog 7 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | 398.459 | 2.37562 | 68.31 | 6 | 29 | 0 | 5 | 0.747403 |
4x3t | 2.14 | 2,015 | 45E | B | 101 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | Q8VDS3,Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7,Chromobox protein homolog 7 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | 398.459 | 2.37562 | 68.31 | 6 | 29 | 0 | 5 | 0.747403 |
4x3t | 2.14 | 2,015 | 45E | C | 101 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | Q8VDS3,Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7,Chromobox protein homolog 7 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | 398.459 | 2.37562 | 68.31 | 6 | 29 | 0 | 5 | 0.747403 |
4x3t | 2.14 | 2,015 | 45E | D | 101 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | 398.459 | 2.37562 | 68.31 | 6 | 29 | 0 | 5 | 0.747403 |
4x3t | 2.14 | 2,015 | 45E | E | 101 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | 398.459 | 2.37562 | 68.31 | 6 | 29 | 0 | 5 | 0.747403 |
4x3t | 2.14 | 2,015 | 45E | F | 101 | kd | = | 28.9 | uM | -4.539102 | MOAD | Kd=28.9uM | Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7 | COc1cccc(C(=O)N2CCN(C(=O)COc3cccc(C)c3)CC2)c1OC | 398.459 | 2.37562 | 68.31 | 6 | 29 | 0 | 5 | 0.747403 |
4x3u | 1.63 | 2,015 | SVR | B | 101 | ic50 | = | 8.1 | uM | -5.091515 | MOAD | ic50=8.1uM | Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
4x3u | 1.63 | 2,015 | SVR | B | 102 | ic50 | = | 8.1 | uM | -5.091515 | MOAD | ic50=8.1uM | Q8VDS3,Q8VDS3 | Chromobox protein homolog 7,Chromobox protein homolog 7 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
4x47 | 2.0 | 2,015 | DAN | A | 801 | ic50 | = | 1.41 | mM | -2.850781 | MOAD | ic50=1.41mM | V8BWT1 | Anhydrosialidase | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
4x49 | 2.01 | 2,015 | G39 | A | 801 | ic50 | = | 0.0296 | mM | -4.528708 | MOAD | ic50=0.0296mM | V8BWT1 | Anhydrosialidase | 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 |
4x4a | 1.71 | 2,015 | SKD | A | 801 | ki | = | 2.37 | mM | -2.625252 | MOAD | Ki=2.37mM | V8BWT1 | Anhydrosialidase | CC(=O)N[C@H]1[C@H]2O[C@@](C(=O)[O-])(C[C@@H]1O)O[C@@H]2[C@H](O)CO | 290.248 | -4.1609 | 148.38 | 4 | 20 | 4 | 8 | 0.40743 |
4x4l | 1.85 | 2,015 | 3XG | A | 603 | ic50 | = | 4.6 | uM | -5.337242 | MOAD | ic50=4.6uM | P00352 | Retinal dehydrogenase 1 | CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCC[NH+]1CCCC1 | 432.591 | 2.3352 | 65.63 | 8 | 29 | 1 | 7 | 0.336262 |
4x50 | 2.0 | 2,015 | 3X8 | A | 301 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | Protein FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
4x50 | 2.0 | 2,015 | 3X8 | B | 301 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | Protein FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
4x5e | 1.77 | 2,015 | BE2 | A | 405 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
4x5e | 1.77 | 2,015 | BE2 | A | 404 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
4x5e | 1.77 | 2,015 | BE2 | B | 404 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
4x5e | 1.77 | 2,015 | BE2 | B | 405 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1ccccc1C(=O)[O-] | 136.13 | -0.3677 | 66.15 | 1 | 10 | 1 | 3 | 0.53555 |
4x5k | 2.494 | 2,015 | COA | A | 201 | kd | = | 156 | nM | -6.806875 | BindingDB | Kd=156nM | Q9GZZ1 | N-alpha-acetyltransferase 50 | CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
4x5p | 0.997 | 2,015 | 3XJ | A | 301 | kd | = | 6.2 | nM | -8.207608 | MOAD | Kd=6.2nM | P08191 | Protein FimH | O=C([O-])c1ccc(C(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1 | 452.823 | -0.8655 | 168.61 | 6 | 31 | 5 | 9 | 0.373852 |
4x5r | 1.65 | 2,015 | 3XO | A | 301 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | P08191 | Protein FimH | C[NH+]1CCN(c2c(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)c(=O)c2=O)CC1 | 484.913 | -2.807 | 153.23 | 6 | 33 | 6 | 10 | 0.236841 |
4x5r | 1.65 | 2,015 | 3XO | B | 301 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | P08191 | Protein FimH | C[NH+]1CCN(c2c(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)c(=O)c2=O)CC1 | 484.913 | -2.807 | 153.23 | 6 | 33 | 6 | 10 | 0.236841 |
4x5r | 1.65 | 2,015 | 3XO | C | 301 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | P08191 | Protein FimH | C[NH+]1CCN(c2c(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)c(=O)c2=O)CC1 | 484.913 | -2.807 | 153.23 | 6 | 33 | 6 | 10 | 0.236841 |
4x5y | 1.59 | 2,015 | 3XW | A | 601 | kd | = | 9.3 | nM | -8.031517 | MOAD | Kd=9.3nM | O00255 | Menin | Cc1c(C[N@H+]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1 | 565.649 | 4.3617 | 99.65 | 7 | 40 | 3 | 7 | 0.272428 |
4x5z | 1.86 | 2,015 | 3XY | A | 605 | kd | = | 23.6 | nM | -7.627088 | MOAD | Kd=23.6nM | O00255 | Menin | N#Cc1cc2cc(C[N@H+]3CC[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1 | 471.532 | 3.80848 | 81.83 | 5 | 33 | 3 | 5 | 0.413565 |
4x60 | 2.35 | 2,015 | 3XV | A | 702 | kd | < | 1 | nM | -9 | MOAD | Kd<1.0nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cc(NC2COC2)ncn1 | 384.46 | -0.9808 | 100.81 | 7 | 28 | 4 | 6 | 0.489654 |
4x61 | 2.85 | 2,015 | 3XV | A | 702 | ic50 | = | 47 | nM | -7.327902 | BindingDB | IC50=47nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cc(NC2COC2)ncn1 | 384.46 | -0.9808 | 100.81 | 7 | 28 | 4 | 6 | 0.489654 |
4x63 | 3.05 | 2,015 | 3XV | A | 702 | ic50 | = | 47 | nM | -7.327902 | BindingDB | IC50=47nM | O14744 | Protein arginine N-methyltransferase 5 | O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cc(NC2COC2)ncn1 | 384.46 | -0.9808 | 100.81 | 7 | 28 | 4 | 6 | 0.489654 |
4x63 | 3.05 | 2,015 | SAH | A | 701 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | O14744 | Protein arginine N-methyltransferase 5 | 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 |
4x6h | 1.0 | 2,015 | I37 | A | 302 | ki | = | 22 | nM | -7.657577 | MOAD | Ki=22.0nM | P43235 | Cathepsin K | N#CCNC(=O)C1(NC(=O)c2ccc(N)c(F)c2)CCCCC1 | 318.352 | 1.48038 | 108.01 | 4 | 23 | 3 | 4 | 0.576931 |
4x6i | 1.87 | 2,015 | 3Y1 | A | 301 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P43235 | Cathepsin K | N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2N)CCCCC1 | 379.258 | 2.10378 | 108.01 | 4 | 23 | 3 | 4 | 0.549993 |
4x6k | 1.94 | 2,015 | 3XR | A | 802 | ic50 | = | 0.00487 | mM | -5.312471 | MOAD | ic50=0.00487mM | V8BWT1 | Anhydrosialidase | CC(=O)N[C@H]1[NH2+]C[C@H](C(=O)[O-])[C@H](O)[C@@H]1O | 218.209 | -4.8865 | 126.3 | 2 | 15 | 4 | 5 | 0.369387 |
4x6m | 2.4 | 2,015 | 3Y3 | A | 301 | ki | = | 5.8 | nM | -8.236572 | MOAD | Ki=5.8nM | P03951 | Coagulation factor XI, light chain | Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4C[NH3+])[nH]c3Cl)ccc12 | 550.474 | 4.3671 | 152.15 | 8 | 38 | 6 | 4 | 0.169983 |
4x6n | 2.1 | 2,015 | 3Y5 | A | 301 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P03951,P03951 | Coagulation factor XI, light chain,cleaved peptide | Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12 | 588.463 | 4.6009 | 168.11 | 8 | 41 | 5 | 8 | 0.173141 |
4x6o | 2.1 | 2,015 | 3Y4 | A | 301 | ki | = | 1.9 | nM | -8.721246 | MOAD | Ki=1.9nM | P03951 | Coagulation factor XI, light chain | COC(=O)Nc1ccc(-c2[nH]c([C@H](Cc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)nc2Cl)cc1 | 605.486 | 5.5703 | 139.71 | 10 | 42 | 3 | 8 | 0.189153 |
4x6p | 1.93 | 2,015 | 3YU | A | 302 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P03951,P03951 | Coagulation factor XI, light chain,Coagulation factor XI, light chain | Nc1n[nH]c2cc(-c3c[nH]c([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)n3)ccc12 | 551.014 | 4.2777 | 156.08 | 8 | 40 | 4 | 8 | 0.205986 |
4x6p | 1.93 | 2,015 | 3YU | B | 302 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P03951 | Coagulation factor XI, light chain | Nc1n[nH]c2cc(-c3c[nH]c([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)n3)ccc12 | 551.014 | 4.2777 | 156.08 | 8 | 40 | 4 | 8 | 0.205986 |
4x6x | 1.8 | 2,015 | S74 | A | 601 | ic50 | = | 2.3 | nM | -8.638272 | MOAD | ic50=2.3nM | P34913 | Bifunctional epoxide hydrolase 2 | O=C([O-])CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1 | 483.588 | 3.8717 | 81.7 | 8 | 36 | 1 | 4 | 0.527423 |
4x6x | 1.8 | 2,015 | S74 | B | 601 | ic50 | = | 2.3 | nM | -8.638272 | MOAD | ic50=2.3nM | P34913 | Bifunctional epoxide hydrolase 2 | O=C([O-])CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1 | 483.588 | 3.8717 | 81.7 | 8 | 36 | 1 | 4 | 0.527423 |
4x6y | 2.1 | 2,015 | S94 | A | 601 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | P34913 | Bifunctional epoxide hydrolase 2 | O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2)CC1 | 336.435 | 3.7955 | 41.57 | 4 | 25 | 1 | 2 | 0.922669 |
4x6y | 2.1 | 2,015 | S94 | B | 601 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | P34913 | Bifunctional epoxide hydrolase 2 | O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccccc2)CC1 | 336.435 | 3.7955 | 41.57 | 4 | 25 | 1 | 2 | 0.922669 |
4x7h | 2.0 | 2,015 | 3Z2 | A | 1101 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC | 574.597 | 5.243 | 122.39 | 8 | 43 | 1 | 10 | 0.261849 |
4x7i | 1.77 | 2,014 | 3YS | A | 401 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1 | 391.423 | 0.5959 | 91.21 | 3 | 27 | 3 | 5 | 0.712775 |
4x7i | 1.77 | 2,014 | 3YS | B | 401 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1 | 391.423 | 0.5959 | 91.21 | 3 | 27 | 3 | 5 | 0.712775 |
4x7j | 2.3 | 2,015 | 3Z1 | A | 1101 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1 | 481.478 | 5.50882 | 102.16 | 5 | 35 | 3 | 6 | 0.325092 |
4x7k | 1.8 | 2,015 | 3Z3 | A | 1101 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | CNc1ncc2c(F)c(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1 | 558.617 | 5.75562 | 107.83 | 6 | 42 | 2 | 8 | 0.198971 |
4x7l | 1.9 | 2,015 | 3Z4 | A | 1101 | ic50 | = | 9 | nM | -8.045757 | MOAD | ic50=9.0nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1 | 545.668 | 6.28302 | 94.94 | 6 | 40 | 2 | 8 | 0.189666 |
4x7n | 2.35 | 2,015 | 3Z5 | A | 1101 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | Q9NZJ5 | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3 | Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1 | 524.624 | 6.48824 | 82.91 | 5 | 40 | 1 | 6 | 0.206462 |
4x7q | 2.33 | 2,015 | 3YR | A | 401 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q9P1W9,Q9P1W9 | Serine/threonine-protein kinase pim-2,Serine/threonine-protein kinase pim-2 | O=C(Nc1cnccc1O[C@H]1CC[NH2+]C1)c1csc(-c2c(F)cccc2F)n1 | 403.434 | 2.4501 | 80.72 | 5 | 28 | 2 | 5 | 0.68586 |
4x7q | 2.33 | 2,015 | 3YR | B | 401 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q9P1W9 | Serine/threonine-protein kinase pim-2 | O=C(Nc1cnccc1O[C@H]1CC[NH2+]C1)c1csc(-c2c(F)cccc2F)n1 | 403.434 | 2.4501 | 80.72 | 5 | 28 | 2 | 5 | 0.68586 |
4x8o | 2.1 | 2,015 | AP5 | A | 301 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | P69441 | Adenylate kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 911.33 | -5.4894 | 494.65 | 16 | 57 | 6 | 32 | 0.057107 |
4x8o | 2.1 | 2,015 | AP5 | B | 301 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | P69441 | Adenylate kinase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 911.33 | -5.4894 | 494.65 | 16 | 57 | 6 | 32 | 0.057107 |
4x8s | 2.1 | 2,015 | 3Z7 | H | 301 | ki | = | 13 | mM | -1.886057 | MOAD | Ki=13.0mM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | COc1cc(Br)ccc1O | 203.035 | 2.1633 | 29.46 | 1 | 10 | 1 | 2 | 0.75717 |
4x8t | 2.2 | 2,015 | 3Z8 | H | 301 | ki | = | 8.9 | mM | -2.05061 | MOAD | Ki=8.9mM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | O=C1NCCc2ccc(Cl)cc21 | 181.622 | 1.6259 | 29.1 | 0 | 12 | 1 | 1 | 0.647793 |
4x8u | 2.1 | 2,015 | 3ZB | H | 301 | ki | = | 3.5 | mM | -2.455932 | MOAD | Ki=3.5mM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | O=C([O-])c1cc2cc(Cl)ccc2[nH]1 | 194.597 | 1.1848 | 55.92 | 1 | 13 | 1 | 2 | 0.74144 |
4x8v | 2.5 | 2,015 | 3Z9 | H | 301 | ki | = | 130 | nM | -6.886057 | MOAD | Ki=130.0nM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NCC3)c2ccc(OC)c(OC)c2)c1 | 664.781 | 4.867 | 152.37 | 10 | 47 | 3 | 9 | 0.275769 |
4xaq | 2.21 | 2,015 | 40F | A | 601 | ki | = | 71.7 | nM | -7.144481 | MOAD | Ki=71.7nM | Q14416 | Metabotropic glutamate receptor 2 | [NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21 | 184.171 | -3.8771 | 107.9 | 2 | 13 | 1 | 4 | 0.473133 |
4xaq | 2.21 | 2,015 | 40F | B | 601 | ki | = | 71.7 | nM | -7.144481 | MOAD | Ki=71.7nM | Q14416 | Metabotropic glutamate receptor 2 | [NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21 | 184.171 | -3.8771 | 107.9 | 2 | 13 | 1 | 4 | 0.473133 |
4xar | 2.26 | 2,015 | 40F | A | 601 | ki | = | 107 | nM | -6.970616 | MOAD | Ki=107.0nM | Q14832 | Metabotropic glutamate receptor 3 | [NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21 | 184.171 | -3.8771 | 107.9 | 2 | 13 | 1 | 4 | 0.473133 |
4xas | 2.35 | 2,015 | 40H | A | 601 | ki | = | 260 | nM | -6.585027 | MOAD | Ki=260.0nM | Q14416 | Metabotropic glutamate receptor 2 | [NH3+][C@@]1(C(=O)[O-])CC2(CC2)[C@H]2[C@H](C(=O)[O-])[C@H]21 | 210.209 | -3.487 | 107.9 | 2 | 15 | 1 | 4 | 0.510018 |
4xas | 2.35 | 2,015 | 40H | B | 601 | ki | = | 260 | nM | -6.585027 | MOAD | Ki=260.0nM | Q14416 | Metabotropic glutamate receptor 2 | [NH3+][C@@]1(C(=O)[O-])CC2(CC2)[C@H]2[C@H](C(=O)[O-])[C@H]21 | 210.209 | -3.487 | 107.9 | 2 | 15 | 1 | 4 | 0.510018 |
4xct | 1.3 | 2,015 | N73 | A | 301 | ic50 | = | 6.7 | nM | -8.173925 | MOAD | ic50=6.7nM | P14780 | Matrix metalloproteinase-9,Matrix metalloproteinase-9 | CC(C)ON([C@@H](C(=O)N=O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | 404.488 | 4.0019 | 93.11 | 8 | 28 | 0 | 5 | 0.489595 |
4xdo | 1.97 | 2,015 | OGA | A | 403 | ic50 | = | 84 | uM | -4.075721 | MOAD | ic50=84.0uM | Q9H3R0 | Lysine-specific demethylase 4C | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
4xdo | 1.97 | 2,015 | OGA | B | 403 | ic50 | = | 84 | uM | -4.075721 | MOAD | ic50=84.0uM | Q9H3R0 | Lysine-specific demethylase 4C | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
4xe0 | 2.434 | 2,015 | 40L | A | 1101 | ic50 | = | 19 | nM | -7.721246 | MOAD | ic50=19.0nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 | 415.432 | 3.7543 | 101.38 | 5 | 31 | 2 | 7 | 0.453318 |
4xe1 | 1.8 | 2,015 | IL5 | A | 305 | ki | = | 77.3 | nM | -7.111821 | MOAD | Ki=77.3nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O | 262.268 | -1.2339 | 123.4 | 1 | 16 | 2 | 5 | 0.655226 |
4xe6 | 2.692 | 2,016 | 06U | X | 201 | ki | = | 2.8 | nM | -8.552842 | BindingDB | IC50=19nM,Ki=2.8nM | P0A017 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4xec | 2.692 | 2,015 | 06U | X | 201 | ki | = | 2.8 | nM | -8.552842 | BindingDB | IC50=19nM,Ki=2.8nM | P0A017 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4xew | 2.47 | 2,015 | 40N | A | 502 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P9WQ81,P9WQ81 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3 | 283.258 | 3.0629 | 51.32 | 1 | 21 | 1 | 3 | 0.746415 |
4xew | 2.47 | 2,015 | 40N | B | 502 | ic50 | = | 0.44 | uM | -6.356547 | MOAD | ic50=0.44uM | P9WQ81,P9WQ81 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase,Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3 | 283.258 | 3.0629 | 51.32 | 1 | 21 | 1 | 3 | 0.746415 |
4xey | 2.891 | 2,015 | 1N1 | A | 601 | kd | = | 1.2 | nM | -8.920819 | BindingDB | IC50=3.1nM,Kd=1.2nM,EC50=0.040000nM | P00519 | Tyrosine-protein kinase ABL1 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
4xey | 2.891 | 2,015 | 1N1 | B | 601 | kd | = | 1.2 | nM | -8.920819 | BindingDB | IC50=3.1nM,Kd=1.2nM,EC50=0.040000nM | P00519 | Tyrosine-protein kinase ABL1 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
4xg3 | 2.3 | 2,015 | X3G | A | 701 | ic50 | = | 17.5 | nM | -7.756962 | MOAD | ic50=17.5nM | P43405 | Tyrosine-protein kinase SYK | Cc1cn(-c2nc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)ncc2F)cc1C[N@H+]1CC[C@@H](O)C1 | 490.581 | 1.56316 | 110.78 | 7 | 34 | 3 | 8 | 0.431297 |
4xg3 | 2.3 | 2,015 | X3G | B | 701 | ic50 | = | 17.5 | nM | -7.756962 | MOAD | ic50=17.5nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | Cc1cn(-c2nc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)ncc2F)cc1C[N@H+]1CC[C@@H](O)C1 | 490.581 | 1.56316 | 110.78 | 7 | 34 | 3 | 8 | 0.431297 |
4xg4 | 2.3 | 2,015 | X4G | A | 701 | ic50 | = | 21.5 | nM | -7.667562 | MOAD | ic50=21.5nM | P43405 | Tyrosine-protein kinase SYK | Cc1cn(-c2nc(Nc3cc(C)c(OCCO)c(C)c3)ncc2F)cc1C[N@H+]1CC[C@@H](O)C1 | 456.542 | 1.59586 | 96.87 | 8 | 33 | 4 | 7 | 0.41126 |
4xg6 | 2.4 | 2,015 | X6G | A | 701 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | P43405 | Tyrosine-protein kinase SYK | Cc1cc(C)cc(Nc2nccc(-n3cc(C[N@H+]4C[C@@H](O)C4)c(C)n3)n2)c1 | 365.461 | 1.09056 | 80.3 | 5 | 27 | 3 | 6 | 0.630749 |
4xg7 | 1.76 | 2,015 | X7G | A | 701 | ic50 | = | 32.6 | nM | -7.486782 | MOAD | ic50=32.6nM | P43405 | Tyrosine-protein kinase SYK | Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1C[N@H+]1C[C@@H](O)C1 | 391.459 | 0.36042 | 98.12 | 5 | 29 | 3 | 8 | 0.454508 |
4xg8 | 2.4 | 2,015 | X8G | A | 700 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | P43405 | Tyrosine-protein kinase SYK | Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1C[N@H+]1C[C@H](O)C1 | 425.904 | 1.01382 | 98.12 | 5 | 30 | 3 | 8 | 0.441294 |
4xg8 | 2.4 | 2,015 | X8G | C | 700 | ic50 | = | 1.9 | nM | -8.721246 | MOAD | ic50=1.9nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1C[N@H+]1C[C@H](O)C1 | 425.904 | 1.01382 | 98.12 | 5 | 30 | 3 | 8 | 0.441294 |
4xg9 | 2.91 | 2,015 | X9G | A | 700 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P43405,P43405 | Tyrosine-protein kinase SYK,Tyrosine-protein kinase SYK | Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1C[N@H+]1C[C@H](O)C1 | 438.943 | 1.92724 | 85.23 | 5 | 31 | 3 | 7 | 0.44308 |
4xg9 | 2.91 | 2,015 | X9G | B | 700 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P43405 | Tyrosine-protein kinase SYK | Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1C[N@H+]1C[C@H](O)C1 | 438.943 | 1.92724 | 85.23 | 5 | 31 | 3 | 7 | 0.44308 |
4xh6 | 2.04 | 2,015 | HUL | A | 401 | ic50 | = | 2.71 | uM | -5.567031 | MOAD | ic50=2.71uM | P11309 | Serine/threonine-protein kinase pim-1 | COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O | 300.266 | 2.5854 | 100.13 | 2 | 22 | 3 | 6 | 0.672311 |
4xhk | 1.9 | 2,015 | 3YR | B | 401 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P11309 | Serine/threonine-protein kinase pim-1 | O=C(Nc1cnccc1O[C@H]1CC[NH2+]C1)c1csc(-c2c(F)cccc2F)n1 | 403.434 | 2.4501 | 80.72 | 5 | 28 | 2 | 5 | 0.68586 |
4xii | 2.7 | 2,015 | 40V | A | 1001 | ic50 | = | 215 | nM | -6.667562 | BindingDB | IC50=215nM | P06276 | Cholinesterase | COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O | 505.595 | 2.3995 | 110.24 | 8 | 37 | 2 | 6 | 0.35943 |
4xii | 2.7 | 2,015 | 40V | B | 1001 | ic50 | = | 215 | nM | -6.667562 | BindingDB | IC50=215nM | P06276,P06276 | Cholinesterase,Cholinesterase | COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O | 505.595 | 2.3995 | 110.24 | 8 | 37 | 2 | 6 | 0.35943 |
4xip | 1.7 | 2,015 | 40W | A | 301 | ki | = | 235 | nM | -6.628932 | MOAD | Ki=235.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1cn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2 | 296.37 | 3.03972 | 65.09 | 2 | 22 | 1 | 3 | 0.925341 |
4xiq | 1.84 | 2,015 | 40Y | A | 301 | ki | = | 86 | nM | -7.065502 | MOAD | Ki=86.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1c2c(n3c1CCOc1cc(C(N)=O)ccc1-3)CC(C)(C)CC2=O | 338.407 | 2.97462 | 74.32 | 1 | 25 | 1 | 4 | 0.868483 |
4xir | 1.7 | 2,015 | 40X | A | 301 | ki | = | 115 | nM | -6.939302 | MOAD | Ki=115.0nM | P07900 | Heat shock protein HSP 90-alpha | CCC[C@H]1Cc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc2O1)CC(C)(C)CC3=O | 414.933 | 4.79672 | 74.32 | 3 | 29 | 1 | 4 | 0.783538 |
4xit | 1.86 | 2,015 | 40Z | A | 301 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1c2c(n3c1CCN(Cc1ccco1)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O | 451.954 | 4.84882 | 81.47 | 3 | 32 | 1 | 5 | 0.616775 |
4xj0 | 2.58 | 2,015 | 41B | A | 401 | ki | = | 0.6 | nM | -9.221849 | BindingDB | IC50=3.9nM,Ki=0.600000nM | P28482,P28482 | Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 1 | O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 | 444.894 | 3.2704 | 89.27 | 6 | 31 | 2 | 7 | 0.606235 |
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