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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5iuh | 2.1 | 2,016 | 34Y | A | 1501 | ic50 | = | 402 | nM | -6.395774 | MOAD | ic50=402.0nM | Q9UM73 | ALK tyrosine kinase receptor | Cc1cc(-c2cc(NC(=O)c3ccc(C[NH+]4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)C)on1 | 557.679 | 3.72312 | 132.62 | 8 | 41 | 5 | 6 | 0.224353 |
5iui | 1.88 | 2,016 | 45Q | A | 1501 | ic50 | >= | 10,000 | nM | -5 | BindingDB | IC50=>10000nM | Q9UM73 | ALK tyrosine kinase receptor | Cc1cc(-c2cc(NC(=O)c3ccc(C[NH+]4CCN(C)CC4)cc3)[nH]n2)ccc1N | 405.526 | 1.54992 | 91.48 | 5 | 30 | 4 | 4 | 0.484923 |
5iv0 | 2.1 | 2,017 | 6E9 | A | 502 | ic50 | = | 5.8 | uM | -5.236572 | MOAD | ic50=5.8uM | P9WFK7 | Enhanced intracellular survival protein | COc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 | 361.379 | 1.0501 | 112.33 | 4 | 25 | 2 | 5 | 0.674682 |
5iv3 | 1.86 | 2,016 | LRI | A | 506 | ic50 | = | 3,300 | nM | -5.481486 | BindingDB | IC50=3300nM | Q96PN6 | Adenylate cyclase type 10 | Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1 | 280.784 | 2.9427 | 55.04 | 4 | 18 | 1 | 5 | 0.875105 |
5iv4 | 1.79 | 2,016 | LRI | A | 501 | ic50 | = | 3,300 | nM | -5.481486 | BindingDB | IC50=3300nM | Q96PN6 | Adenylate cyclase type 10 | Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1 | 280.784 | 2.9427 | 55.04 | 4 | 18 | 1 | 5 | 0.875105 |
5ivc | 1.573 | 2,016 | 6E7 | A | 601 | kd | = | 1.2 | uM | -5.920819 | MOAD | Kd=1.2uM | P29375 | Lysine-specific demethylase 5A | O=C([O-])c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1 | 346.366 | 1.4796 | 95.01 | 6 | 26 | 1 | 5 | 0.729352 |
5ive | 1.783 | 2,016 | 6E8 | A | 601 | kd | = | 0.027 | uM | -7.568636 | MOAD | Kd=0.027uM | P29375 | Lysine-specific demethylase 5A | Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C | 216.244 | 1.3261 | 73.95 | 1 | 16 | 1 | 4 | 0.780902 |
5ivf | 1.683 | 2,016 | 6EB | A | 601 | ic50 | <= | 100 | nM | -7 | BindingDB | IC50=<100nM | P29375 | Lysine-specific demethylase 5A | Cn1cnc(-c2nccc3c(O)nc(OCCCC(F)(F)F)nc23)c1 | 353.304 | 2.8522 | 85.95 | 5 | 25 | 1 | 7 | 0.710078 |
5ivj | 1.569 | 2,016 | 6ED | A | 601 | kd | = | 0.046 | uM | -7.337242 | MOAD | Kd=0.046uM | P29375 | Lysine-specific demethylase 5A | O=C([O-])c1ccncc1Nc1nn(CC[NH+]2CCC(F)(F)CC2)c2ccc(F)cc12 | 419.407 | 0.9915 | 87.31 | 6 | 30 | 2 | 6 | 0.622474 |
5ivs | 1.46 | 2,016 | 6EF | B | 101 | ic50 | = | 6.1 | nM | -8.21467 | MOAD | ic50=6.1nM | Q77VV3,Q77VV3 | Protease,Protease | COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1C[NH2+][C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1 | 651.784 | 4.3716 | 131.6 | 13 | 48 | 4 | 6 | 0.169902 |
5ivv | 1.848 | 2,016 | 6EN | A | 601 | kd | = | 0.45 | uM | -6.346787 | MOAD | Kd=0.45uM | P29375 | Lysine-specific demethylase 5A | Cn1cc(Nc2cnccc2C(=O)[O-])c2cccnc21 | 267.268 | 1.0754 | 82.87 | 3 | 20 | 1 | 6 | 0.767263 |
5ivy | 1.45 | 2,016 | 6EO | A | 601 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | P29375 | Lysine-specific demethylase 5A | O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)[O-] | 289.698 | 1.2797 | 82.12 | 4 | 20 | 1 | 4 | 0.918987 |
5iw0 | 1.63 | 2,016 | 6EP | A | 601 | kd | = | 0.06 | uM | -7.221849 | MOAD | Kd=0.06uM | P29375 | Lysine-specific demethylase 5A | Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)[O-])ccn1 | 342.762 | 2.17162 | 80.07 | 5 | 24 | 0 | 6 | 0.709566 |
5iw8 | 2.04 | 2,016 | 6EC | A | 401 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(O)c(C(=O)[O-])c1 | 347.35 | 3.0667 | 101.49 | 4 | 26 | 3 | 4 | 0.631312 |
5iw8 | 2.04 | 2,016 | 6EC | B | 401 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | P9WP53 | O-phosphoserine sulfhydrylase | O=C(Nc1cccc(-c2ccccc2)c1)Nc1ccc(O)c(C(=O)[O-])c1 | 347.35 | 3.0667 | 101.49 | 4 | 26 | 3 | 4 | 0.631312 |
5iwf | 2.289 | 2,016 | LQT | A | 601 | kd | = | 2,700 | nM | -5.568636 | BindingDB | IC50=8e+1nM,Kd=2700nM | P29375 | Lysine-specific demethylase 5A,Lysine-specific demethylase 5A | CCN(CC[NH+](C)C)C(=O)C[NH2+]Cc1cc(C(N)=O)ccn1 | 309.414 | -2.7631 | 97.34 | 9 | 22 | 3 | 3 | 0.46078 |
5iwg | 1.66 | 2,016 | IWX | A | 403 | ki | = | 0.346 | uM | -6.460924 | MOAD | Ki=0.346uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1 | 314.36 | 3.44 | 64.35 | 3 | 23 | 2 | 3 | 0.853038 |
5iwg | 1.66 | 2,016 | IWX | B | 403 | ki | = | 0.346 | uM | -6.460924 | MOAD | Ki=0.346uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1 | 314.36 | 3.44 | 64.35 | 3 | 23 | 2 | 3 | 0.853038 |
5iwg | 1.66 | 2,016 | IWX | C | 403 | ki | = | 0.346 | uM | -6.460924 | MOAD | Ki=0.346uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1 | 314.36 | 3.44 | 64.35 | 3 | 23 | 2 | 3 | 0.853038 |
5ix0 | 1.72 | 2,016 | 6EZ | A | 404 | ki | = | 0.519 | uM | -6.284833 | MOAD | Ki=0.519uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2 | 340.398 | 3.971 | 64.35 | 3 | 25 | 2 | 3 | 0.831084 |
5ix0 | 1.72 | 2,016 | 6EZ | B | 404 | ki | = | 0.519 | uM | -6.284833 | MOAD | Ki=0.519uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2 | 340.398 | 3.971 | 64.35 | 3 | 25 | 2 | 3 | 0.831084 |
5ix0 | 1.72 | 2,016 | 6EZ | C | 404 | ki | = | 0.519 | uM | -6.284833 | MOAD | Ki=0.519uM | Q92769 | Histone deacetylase 2 | Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2 | 340.398 | 3.971 | 64.35 | 3 | 25 | 2 | 3 | 0.831084 |
5ixe | 1.75 | 2,016 | 14O | A | 501 | kd | = | 2.3 | mM | -2.638272 | MOAD | Kd=2.3mM | P22498 | Beta-galactosidase | Fc1ccc2[nH]ccc2c1 | 135.141 | 2.307 | 15.79 | 0 | 10 | 1 | 0 | 0.570115 |
5ixe | 1.75 | 2,016 | 14O | B | 501 | kd | = | 2.3 | mM | -2.638272 | MOAD | Kd=2.3mM | P22498 | Beta-galactosidase | Fc1ccc2[nH]ccc2c1 | 135.141 | 2.307 | 15.79 | 0 | 10 | 1 | 0 | 0.570115 |
5ixk | 2.35 | 2,016 | 6EW | A | 501 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | P51449 | Nuclear receptor ROR-gamma | CCN1C(=O)C(C)(C)COc2cc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C)c(C)c3)ccc21 | 484.54 | 4.83254 | 66.92 | 5 | 33 | 0 | 4 | 0.6097 |
5ixk | 2.35 | 2,016 | 6EW | B | 501 | ic50 | = | 4.7 | nM | -8.327902 | MOAD | ic50=4.7nM | P51449 | Nuclear receptor ROR-gamma | CCN1C(=O)C(C)(C)COc2cc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C)c(C)c3)ccc21 | 484.54 | 4.83254 | 66.92 | 5 | 33 | 0 | 4 | 0.6097 |
5ixs | 2.05 | 2,016 | 6EY | A | 403 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl | 429.95 | 5.4325 | 69.56 | 4 | 28 | 3 | 5 | 0.516638 |
5ixs | 2.05 | 2,016 | 6EY | B | 403 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl | 429.95 | 5.4325 | 69.56 | 4 | 28 | 3 | 5 | 0.516638 |
5ixs | 2.05 | 2,016 | 6EY | C | 403 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl | 429.95 | 5.4325 | 69.56 | 4 | 28 | 3 | 5 | 0.516638 |
5ixs | 2.05 | 2,016 | 6EY | D | 802 | ic50 | = | 0.042 | uM | -7.376751 | MOAD | ic50=0.042uM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccsc2)(c2cccc(O)c2)CC(O)=C1Sc1ccccc1Cl | 429.95 | 5.4325 | 69.56 | 4 | 28 | 3 | 5 | 0.516638 |
5ixy | 3.0 | 2,016 | GN2 | A | 404 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl | 499.057 | 5.5635 | 61.8 | 5 | 33 | 2 | 6 | 0.481684 |
5ixy | 3.0 | 2,016 | GN2 | B | 405 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl | 499.057 | 5.5635 | 61.8 | 5 | 33 | 2 | 6 | 0.481684 |
5ixy | 3.0 | 2,016 | GN2 | C | 404 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl | 499.057 | 5.5635 | 61.8 | 5 | 33 | 2 | 6 | 0.481684 |
5ixy | 3.0 | 2,016 | GN2 | D | 402 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl | 499.057 | 5.5635 | 61.8 | 5 | 33 | 2 | 6 | 0.481684 |
5izq | 3.6 | 2,016 | 83A | A | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328,P15328 | Folate receptor alpha,Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5izq | 3.6 | 2,016 | 83A | B | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328 | Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5izq | 3.6 | 2,016 | 83A | C | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328,P15328,P15328 | Folate receptor alpha,Folate receptor alpha,Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5izq | 3.6 | 2,016 | 83A | E | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328,P15328 | Folate receptor alpha,Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5izq | 3.6 | 2,016 | 83A | F | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328 | Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5izq | 3.6 | 2,016 | 83A | G | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328,P15328,P15328 | Folate receptor alpha,Folate receptor alpha,Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5izq | 3.6 | 2,016 | 83A | H | 300 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3.0nM | P15328 | Folate receptor alpha | Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 | 440.416 | -2.1336 | 208.95 | 10 | 32 | 5 | 9 | 0.232608 |
5j0d | 1.05 | 2,016 | 6F9 | A | 1201 | kd | = | 134 | nM | -6.872895 | MOAD | Kd=134.0nM | Q92793 | CREB-binding protein | CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCC[N@@H+](C)C2)C1 | 482.601 | 1.9087 | 81.54 | 6 | 35 | 2 | 5 | 0.657588 |
5j1r | 1.92 | 2,017 | 6FG | A | 301 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P9WMC1 | EthR | O=C(CCc1ccoc1)N1CCCC1 | 193.246 | 1.8346 | 33.45 | 3 | 14 | 0 | 2 | 0.733453 |
5j1v | 2.52 | 2,016 | 6FD | A | 501 | ic50 | = | 41 | nM | -7.387216 | BindingDB | IC50=41nM | P49759 | Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3c(N)c2n1 | 211.228 | 1.3424 | 90.71 | 0 | 16 | 2 | 5 | 0.432254 |
5j1v | 2.52 | 2,016 | 6FD | B | 501 | ic50 | = | 41 | nM | -7.387216 | BindingDB | IC50=41nM | P49759 | Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3c(N)c2n1 | 211.228 | 1.3424 | 90.71 | 0 | 16 | 2 | 5 | 0.432254 |
5j1v | 2.52 | 2,016 | 6FD | C | 501 | ic50 | = | 41 | nM | -7.387216 | BindingDB | IC50=41nM | P49759 | Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3c(N)c2n1 | 211.228 | 1.3424 | 90.71 | 0 | 16 | 2 | 5 | 0.432254 |
5j1w | 2.42 | 2,016 | 6FB | A | 506 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P49759 | Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3cc2n1 | 196.213 | 1.7602 | 64.69 | 0 | 15 | 1 | 4 | 0.556238 |
5j1w | 2.42 | 2,016 | 6FB | B | 503 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P49759 | Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3cc2n1 | 196.213 | 1.7602 | 64.69 | 0 | 15 | 1 | 4 | 0.556238 |
5j1w | 2.42 | 2,016 | 6FB | C | 505 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P49759 | Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3cc2n1 | 196.213 | 1.7602 | 64.69 | 0 | 15 | 1 | 4 | 0.556238 |
5j1w | 2.42 | 2,016 | 6FB | C | 506 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P49759,P49759,P49759 | Dual specificity protein kinase CLK1,Dual specificity protein kinase CLK1,Dual specificity protein kinase CLK1 | Nc1ncc2cc3cnccc3cc2n1 | 196.213 | 1.7602 | 64.69 | 0 | 15 | 1 | 4 | 0.556238 |
5j20 | 1.76 | 2,017 | 6FJ | A | 301 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P07900 | Heat shock protein HSP 90-alpha | CN(Cc1ccco1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O | 424.388 | 2.6431 | 124.59 | 5 | 31 | 3 | 7 | 0.452426 |
5j27 | 1.7 | 2,017 | 6FF | A | 301 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P07900 | Heat shock protein HSP 90-alpha | CCCN(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O | 422.438 | 1.8084 | 128.52 | 6 | 29 | 3 | 7 | 0.555742 |
5j2t | 2.2 | 2,016 | VLB | C | 503 | ki | >= | 100,000 | nM | -4 | BindingDB | Ki=>100000nM | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | CC[C@]1(O)C[C@@H]2C[N@@H+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)C2)C1 | 813.005 | 1.1567 | 156.5 | 7 | 59 | 5 | 10 | 0.133472 |
5j2x | 1.22 | 2,017 | 6DL | A | 301 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | P07900 | Heat shock protein HSP 90-alpha | O=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F | 366.146 | 2.5404 | 91.14 | 2 | 22 | 3 | 5 | 0.650212 |
5j32 | 1.933 | 2,016 | IPM | A | 502 | kd | = | 8.3 | uM | -5.080922 | MOAD | Kd=8.3uM | P93832,P93832 | 3-isopropylmalate dehydrogenase 2, chloroplastic,3-isopropylmalate dehydrogenase 2, chloroplastic | CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 174.152 | -2.8807 | 100.49 | 4 | 12 | 1 | 5 | 0.493 |
5j32 | 1.933 | 2,016 | IPM | A | 504 | kd | = | 8.3 | uM | -5.080922 | MOAD | Kd=8.3uM | P93832,P93832 | 3-isopropylmalate dehydrogenase 2, chloroplastic,3-isopropylmalate dehydrogenase 2, chloroplastic | CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 174.152 | -2.8807 | 100.49 | 4 | 12 | 1 | 5 | 0.493 |
5j32 | 1.933 | 2,016 | IPM | C | 502 | kd | = | 8.3 | uM | -5.080922 | MOAD | Kd=8.3uM | P93832,P93832 | 3-isopropylmalate dehydrogenase 2, chloroplastic,3-isopropylmalate dehydrogenase 2, chloroplastic | CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 174.152 | -2.8807 | 100.49 | 4 | 12 | 1 | 5 | 0.493 |
5j32 | 1.933 | 2,016 | IPM | C | 504 | kd | = | 8.3 | uM | -5.080922 | MOAD | Kd=8.3uM | P93832,P93832 | 3-isopropylmalate dehydrogenase 2, chloroplastic,3-isopropylmalate dehydrogenase 2, chloroplastic | CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] | 174.152 | -2.8807 | 100.49 | 4 | 12 | 1 | 5 | 0.493 |
5j3j | 2.75 | 2,017 | HL1 | A | 801 | kd | = | 2.4 | nM | -8.619789 | BindingDB | Kd=2.4nM,IC50=2.1nM | P27487 | Dipeptidyl peptidase 4 | COc1cc2ccc3c(c2cc1OC)C[C@H]([NH3+])[C@@H](c1cc(F)c(F)cc1F)O3 | 390.381 | 3.561 | 55.33 | 3 | 28 | 1 | 3 | 0.696101 |
5j3j | 2.75 | 2,017 | HL1 | B | 801 | kd | = | 2.4 | nM | -8.619789 | BindingDB | Kd=2.4nM,IC50=2.1nM | P27487 | Dipeptidyl peptidase 4 | COc1cc2ccc3c(c2cc1OC)C[C@H]([NH3+])[C@@H](c1cc(F)c(F)cc1F)O3 | 390.381 | 3.561 | 55.33 | 3 | 28 | 1 | 3 | 0.696101 |
5j3l | 1.66 | 2,017 | 6FR | A | 301 | kd | = | 16 | uM | -4.79588 | MOAD | Kd=16.0uM | P9WMC1 | HTH-type transcriptional regulator EthR | O=S(=O)(CCC1CCCC1)N1CCCC1 | 231.361 | 1.9923 | 37.38 | 4 | 15 | 0 | 2 | 0.741786 |
5j3s | 3.4 | 2,016 | 6FQ | A | 401 | ic50 | = | 590 | nM | -6.229148 | BindingDB | IC50=590nM,EC50=40nM | O95551 | Tyrosyl-DNA phosphodiesterase 2 | N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1 | 382.343 | 1.23058 | 146 | 2 | 29 | 2 | 8 | 0.436549 |
5j42 | 1.7 | 2,016 | 6FV | A | 401 | ic50 | >= | 111,000 | nM | -3.954677 | BindingDB | IC50=>1.11e+5nM | Q9JJX7,Q9JJX7 | Tyrosyl-DNA phosphodiesterase 2,Tyrosyl-DNA phosphodiesterase 2 | N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(O)cc3)c2c1 | 330.303 | 1.75608 | 111.77 | 1 | 25 | 2 | 6 | 0.516474 |
5j42 | 1.7 | 2,016 | 6FV | B | 401 | ic50 | >= | 111,000 | nM | -3.954677 | BindingDB | IC50=>1.11e+5nM | Q9JJX7,Q9JJX7 | Tyrosyl-DNA phosphodiesterase 2,Tyrosyl-DNA phosphodiesterase 2 | N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(O)cc3)c2c1 | 330.303 | 1.75608 | 111.77 | 1 | 25 | 2 | 6 | 0.516474 |
5j47 | 1.99 | 2,016 | 6JJ | A | 703 | ic50 | = | 4.9 | uM | -5.309804 | MOAD | ic50=4.9uM | P03072 | Large T antigen | c1ccc(Oc2ccccc2-c2nn3cnnc3s2)cc1 | 294.339 | 3.6451 | 52.31 | 3 | 21 | 0 | 6 | 0.57856 |
5j4v | 2.94 | 2,016 | 6JH | A | 704 | ic50 | = | 1,400 | nM | -5.853872 | BindingDB | IC50=1400nM | P03072 | Large T antigen | c1ccc(Oc2ncccc2-c2nc3ccncc3s2)cc1 | 305.362 | 4.5456 | 47.9 | 3 | 22 | 0 | 5 | 0.557065 |
5j4y | 2.59 | 2,016 | 6JG | A | 705 | ic50 | = | 900 | nM | -6.045757 | BindingDB | IC50=900nM | P03072 | Large T antigen | CC(=O)Nc1ccc(Oc2ccccc2-c2nc3ccncc3s2)cc1 | 361.426 | 5.109 | 64.11 | 4 | 26 | 1 | 5 | 0.548548 |
5j59 | 2.4 | 2,017 | N93 | B | 802 | ic50 | < | 50 | nM | -7.30103 | MOAD | ic50<50.0nM | Q38C91 | Methionyl-tRNA synthetase, putative | CN(CC[NH2+]Cc1cc(Cl)cc(Cl)c1)c1nc2nc(Cl)ccc2[nH]1 | 385.706 | 3.1179 | 61.42 | 6 | 24 | 2 | 3 | 0.506099 |
5j5f | 2.04 | 2,017 | 6GH | A | 303 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | B | 305 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | C | 303 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | D | 303 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | E | 302 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | F | 305 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | G | 302 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | H | 304 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | I | 304 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5f | 2.04 | 2,017 | 6GH | J | 302 | kd | = | 0.33 | uM | -6.481486 | MOAD | Kd=0.33uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 374.473 | 3.7841 | 80.82 | 6 | 27 | 1 | 7 | 0.553039 |
5j5g | 2.036 | 2,017 | 6GF | A | 304 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | C | 304 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | C | 305 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | E | 303 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | E | 304 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | F | 303 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | F | 302 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | H | 304 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | I | 302 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5g | 2.036 | 2,017 | 6GF | J | 304 | kd | = | 0.03 | uM | -7.522879 | MOAD | Kd=0.03uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1 | 398.47 | 3.7312 | 90.05 | 7 | 30 | 1 | 7 | 0.507144 |
5j5i | 2.326 | 2,017 | 6GM | A | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | A | 303 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | B | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | C | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | E | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | F | 303 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | F | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | G | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | I | 303 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5i | 2.326 | 2,017 | 6GM | I | 302 | kd | = | 0.13 | uM | -6.886057 | MOAD | Kd=0.13uM | P58154,P58154 | Acetylcholine-binding protein,Acetylcholine-binding protein | Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1 | 384.443 | 3.4282 | 101.05 | 6 | 29 | 2 | 7 | 0.525054 |
5j5o | 1.867 | 2,017 | 6G0 | A | 301 | kd | = | 0.009728 | M | -2.011993 | MOAD | Ka=102.8M^-1 | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 613.155 | -5.9492 | 350.77 | 10 | 37 | 4 | 20 | 0.143017 |
5j5o | 1.867 | 2,017 | 6G0 | B | 301 | kd | = | 0.009728 | M | -2.011993 | MOAD | Ka=102.8M^-1 | P63073 | Eukaryotic translation initiation factor 4E | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 613.155 | -5.9492 | 350.77 | 10 | 37 | 4 | 20 | 0.143017 |
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