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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5f2s | 2.08 | 2,016 | 5TZ | B | 403 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2cc(C(=O)[O-])ccn2)cs1 | 220.233 | 0.1508 | 91.93 | 2 | 15 | 1 | 6 | 0.777316 |
5f2s | 2.08 | 2,016 | 5TZ | C | 403 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2cc(C(=O)[O-])ccn2)cs1 | 220.233 | 0.1508 | 91.93 | 2 | 15 | 1 | 6 | 0.777316 |
5f2s | 2.08 | 2,016 | 5TZ | D | 403 | ic50 | = | 0.2 | uM | -6.69897 | MOAD | ic50=0.2uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2cc(C(=O)[O-])ccn2)cs1 | 220.233 | 0.1508 | 91.93 | 2 | 15 | 1 | 6 | 0.777316 |
5f2w | 2.6 | 2,016 | 5UP | A | 403 | ic50 | = | 104,200 | nM | -3.982132 | BindingDB | IC50=104200nM | O75164 | Lysine-specific demethylase 4A | NC(=O)c1ccnc(-c2csc(N)n2)c1 | 220.257 | 0.8862 | 94.89 | 2 | 15 | 2 | 5 | 0.785108 |
5f2w | 2.6 | 2,016 | 5UP | B | 403 | ic50 | = | 104,200 | nM | -3.982132 | BindingDB | IC50=104200nM | O75164 | Lysine-specific demethylase 4A | NC(=O)c1ccnc(-c2csc(N)n2)c1 | 220.257 | 0.8862 | 94.89 | 2 | 15 | 2 | 5 | 0.785108 |
5f2w | 2.6 | 2,016 | 5UP | C | 403 | ic50 | = | 104,200 | nM | -3.982132 | BindingDB | IC50=104200nM | O75164 | Lysine-specific demethylase 4A | NC(=O)c1ccnc(-c2csc(N)n2)c1 | 220.257 | 0.8862 | 94.89 | 2 | 15 | 2 | 5 | 0.785108 |
5f2w | 2.6 | 2,016 | 5UP | D | 403 | ic50 | = | 104,200 | nM | -3.982132 | BindingDB | IC50=104200nM | O75164 | Lysine-specific demethylase 4A | NC(=O)c1ccnc(-c2csc(N)n2)c1 | 220.257 | 0.8862 | 94.89 | 2 | 15 | 2 | 5 | 0.785108 |
5f32 | 2.05 | 2,016 | 5V7 | A | 403 | ic50 | = | 11.5 | uM | -4.939302 | MOAD | ic50=11.5uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1 | 245.267 | 1.0238 | 97.55 | 1 | 17 | 2 | 6 | 0.666753 |
5f32 | 2.05 | 2,016 | 5V7 | B | 403 | ic50 | = | 11.5 | uM | -4.939302 | MOAD | ic50=11.5uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1 | 245.267 | 1.0238 | 97.55 | 1 | 17 | 2 | 6 | 0.666753 |
5f32 | 2.05 | 2,016 | 5V7 | C | 403 | ic50 | = | 11.5 | uM | -4.939302 | MOAD | ic50=11.5uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1 | 245.267 | 1.0238 | 97.55 | 1 | 17 | 2 | 6 | 0.666753 |
5f32 | 2.05 | 2,016 | 5V7 | D | 403 | ic50 | = | 11.5 | uM | -4.939302 | MOAD | ic50=11.5uM | O75164 | Lysine-specific demethylase 4A | Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1 | 245.267 | 1.0238 | 97.55 | 1 | 17 | 2 | 6 | 0.666753 |
5f37 | 2.22 | 2,016 | N5J | A | 403 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2cnccc12 | 147.137 | 0.3181 | 58.64 | 0 | 11 | 1 | 3 | 0.583297 |
5f37 | 2.22 | 2,016 | N5J | B | 403 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2cnccc12 | 147.137 | 0.3181 | 58.64 | 0 | 11 | 1 | 3 | 0.583297 |
5f37 | 2.22 | 2,016 | N5J | C | 403 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2cnccc12 | 147.137 | 0.3181 | 58.64 | 0 | 11 | 1 | 3 | 0.583297 |
5f37 | 2.22 | 2,016 | N5J | D | 403 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2cnccc12 | 147.137 | 0.3181 | 58.64 | 0 | 11 | 1 | 3 | 0.583297 |
5f39 | 2.65 | 2,016 | 5UB | A | 403 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-c3cscn3)nccc12 | 230.252 | 1.4416 | 71.53 | 1 | 16 | 1 | 5 | 0.686261 |
5f39 | 2.65 | 2,016 | 5UB | B | 403 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-c3cscn3)nccc12 | 230.252 | 1.4416 | 71.53 | 1 | 16 | 1 | 5 | 0.686261 |
5f39 | 2.65 | 2,016 | 5UB | C | 403 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-c3cscn3)nccc12 | 230.252 | 1.4416 | 71.53 | 1 | 16 | 1 | 5 | 0.686261 |
5f39 | 2.65 | 2,016 | 5UB | D | 403 | ic50 | = | 8,000 | nM | -5.09691 | BindingDB | IC50=8000nM | O75164 | Lysine-specific demethylase 4A | O=c1[nH]cnc2c(-c3cscn3)nccc12 | 230.252 | 1.4416 | 71.53 | 1 | 16 | 1 | 5 | 0.686261 |
5f3t | 2.05 | 2,016 | 5UH | A | 1003 | kd | = | 210 | uM | -3.677781 | MOAD | Kd=210.0uM | Q6YMS4 | RNA-DEPENDENT RNA POLYMERASE | COc1ccc(CC(=O)[O-])cc1-c1ccccc1 | 241.266 | 1.6546 | 49.36 | 4 | 18 | 0 | 3 | 0.817466 |
5f3z | 2.0 | 2,016 | 5V5 | A | 1003 | kd | = | 29 | uM | -4.537602 | MOAD | Kd=29.0uM | Q6YMS4 | Genome polyprotein | COc1ccc(CC(=O)[O-])cc1-c1cccs1 | 247.295 | 1.7161 | 49.36 | 4 | 17 | 0 | 4 | 0.826138 |
5f41 | 2.0 | 2,016 | 5V6 | A | 1003 | kd | = | 67 | uM | -4.173925 | MOAD | Kd=67.0uM | Q6YMS4 | Genome polyprotein | COc1ccc(CC(=O)[O-])cc1-c1ccsc1 | 247.295 | 1.7161 | 49.36 | 4 | 17 | 0 | 4 | 0.826138 |
5f5e | 1.802 | 2,016 | SAH | A | 4002 | ic50 | = | 2,300 | nM | -5.638272 | BindingDB | IC50=2300nM | Q03164 | Histone-lysine N-methyltransferase 2A | 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 |
5f5z | 1.76 | 2,017 | 5VY | A | 201 | kd | = | 86 | nM | -7.065502 | MOAD | Kd=86.0nM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1 | 510.688 | 3.14712 | 103.69 | 7 | 36 | 4 | 7 | 0.387179 |
5f60 | 1.35 | 2,017 | 5VZ | A | 201 | kd | = | 43 | nM | -7.366532 | MOAD | Kd=43.0nM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1 | 545.133 | 3.80052 | 103.69 | 7 | 37 | 4 | 7 | 0.35852 |
5f61 | 1.45 | 2,017 | 5W0 | A | 203 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1 | 528.678 | 3.28622 | 103.69 | 7 | 37 | 4 | 7 | 0.3732 |
5f61 | 1.45 | 2,017 | 5W0 | B | 208 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1 | 528.678 | 3.28622 | 103.69 | 7 | 37 | 4 | 7 | 0.3732 |
5f62 | 1.35 | 2,017 | 5W1 | A | 201 | kd | = | 6.8 | nM | -8.167491 | MOAD | Kd=6.8nM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1 | 563.123 | 3.93962 | 103.69 | 7 | 38 | 4 | 7 | 0.34572 |
5f63 | 1.45 | 2,017 | 5W2 | A | 201 | kd | = | 12 | nM | -7.920819 | MOAD | Kd=12.0nM | O60885 | Bromodomain-containing protein 4 | Cc1cnc(Nc2ccc(C(=O)N[C@H]3CC[N@H+](C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1 | 605.16 | 4.01182 | 129.55 | 8 | 41 | 5 | 7 | 0.262663 |
5f6l | 1.9 | 2,016 | SAH | A | 4001 | ic50 | = | 2,300 | nM | -5.638272 | BindingDB | IC50=2300nM | Q03164,Q15291 | Histone-lysine N-methyltransferase 2A,Retinoblastoma-binding protein 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 |
5f6u | 1.552 | 2,016 | 5VK | A | 201 | ic50 | = | 3 | mM | -2.522879 | MOAD | ic50=3.0mM | P63279 | SUMO-conjugating enzyme UBC9 | CCOC(=O)CCc1ccc(-c2ccccc2O)c(O)c1 | 286.327 | 3.2605 | 66.76 | 5 | 21 | 2 | 4 | 0.827878 |
5f6v | 1.492 | 2,016 | 5VL | A | 201 | ic50 | = | 5.8 | mM | -2.236572 | MOAD | ic50=5.8mM | P63279 | SUMO-conjugating enzyme UBC9 | Oc1ccccc1-c1ccccc1O | 186.21 | 2.7648 | 40.46 | 1 | 14 | 2 | 2 | 0.718469 |
5f6w | 1.699 | 2,016 | 5VL | A | 201 | ic50 | = | 5.8 | mM | -2.236572 | MOAD | ic50=5.8mM | P63279 | SUMO-conjugating enzyme UBC9 | Oc1ccccc1-c1ccccc1O | 186.21 | 2.7648 | 40.46 | 1 | 14 | 2 | 2 | 0.718469 |
5f74 | 2.35 | 2,016 | AMP | A | 301 | kd | = | 7.6 | uM | -5.119186 | MOAD | Kd=7.6uM | Q9CQV8,Q8VIP2 | 14-3-3 protein beta/alpha,Carbohydrate-responsive element-binding protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5f8w | 1.56 | 2,016 | GLA | A | 202 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | H2FH31 | GalNAc/Gal-specific lectin | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5f8w | 1.56 | 2,016 | GAL | A | 201 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | H2FH31 | GalNAc/Gal-specific lectin | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5f8w | 1.56 | 2,016 | GLA | A | 203 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | H2FH31 | GalNAc/Gal-specific lectin | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5f8w | 1.56 | 2,016 | GLA | B | 203 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | H2FH31 | GalNAc/Gal-specific lectin | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5f8w | 1.56 | 2,016 | GLA | B | 201 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | H2FH31 | GalNAc/Gal-specific lectin | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5f8w | 1.56 | 2,016 | GLA | B | 202 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | H2FH31 | GalNAc/Gal-specific lectin | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
5f8y | 1.7 | 2,016 | X6X | A | 202 | kd | = | 57 | uM | -4.244125 | MOAD | Kd=57.0uM | H2FH31 | GalNAc/Gal-specific lectin | [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 180.18 | -3.9718 | 117.79 | 1 | 12 | 5 | 5 | 0.281929 |
5f8y | 1.7 | 2,016 | X6X | A | 201 | kd | = | 57 | uM | -4.244125 | MOAD | Kd=57.0uM | H2FH31 | GalNAc/Gal-specific lectin | [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 180.18 | -3.9718 | 117.79 | 1 | 12 | 5 | 5 | 0.281929 |
5f8y | 1.7 | 2,016 | X6X | A | 203 | kd | = | 57 | uM | -4.244125 | MOAD | Kd=57.0uM | H2FH31 | GalNAc/Gal-specific lectin | [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 180.18 | -3.9718 | 117.79 | 1 | 12 | 5 | 5 | 0.281929 |
5f8y | 1.7 | 2,016 | X6X | B | 202 | kd | = | 57 | uM | -4.244125 | MOAD | Kd=57.0uM | H2FH31 | GalNAc/Gal-specific lectin | [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 180.18 | -3.9718 | 117.79 | 1 | 12 | 5 | 5 | 0.281929 |
5f8y | 1.7 | 2,016 | X6X | B | 203 | kd | = | 57 | uM | -4.244125 | MOAD | Kd=57.0uM | H2FH31 | GalNAc/Gal-specific lectin | [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 180.18 | -3.9718 | 117.79 | 1 | 12 | 5 | 5 | 0.281929 |
5f8y | 1.7 | 2,016 | X6X | B | 201 | kd | = | 57 | uM | -4.244125 | MOAD | Kd=57.0uM | H2FH31 | GalNAc/Gal-specific lectin | [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 180.18 | -3.9718 | 117.79 | 1 | 12 | 5 | 5 | 0.281929 |
5f91 | 1.998 | 2,016 | 5WJ | A | 501 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 470.551 | 2.6776 | 121.46 | 6 | 33 | 2 | 6 | 0.571307 |
5f91 | 1.998 | 2,016 | 5WJ | C | 501 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P9WN93,P9WN93 | Fumarate hydratase class II,Fumarate hydratase class II | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 | 470.551 | 2.6776 | 121.46 | 6 | 33 | 2 | 6 | 0.571307 |
5f94 | 2.51 | 2,016 | 3UO | A | 401 | ic50 | = | 3.4 | nM | -8.468521 | BindingDB | IC50=3.4nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1 | 312.329 | 2.086 | 93.21 | 5 | 23 | 2 | 5 | 0.881461 |
5f94 | 2.51 | 2,016 | 3UO | B | 401 | ic50 | = | 3.4 | nM | -8.468521 | BindingDB | IC50=3.4nM | P49841,P49841 | Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta | COc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1 | 312.329 | 2.086 | 93.21 | 5 | 23 | 2 | 5 | 0.881461 |
5f9e | 2.0 | 2,016 | 5VS | A | 1001 | ic50 | = | 0.46 | nM | -9.337242 | MOAD | ic50=0.46nM | Q04759 | Protein kinase C theta type | CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1 | 399.454 | 3.1999 | 83.02 | 3 | 30 | 2 | 5 | 0.554235 |
5f9e | 2.0 | 2,016 | 5VS | B | 1001 | ic50 | = | 0.46 | nM | -9.337242 | MOAD | ic50=0.46nM | Q04759,Q04759 | Protein kinase C theta type,Protein kinase C theta type | CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1 | 399.454 | 3.1999 | 83.02 | 3 | 30 | 2 | 5 | 0.554235 |
5fah | 1.1 | 2,016 | 5VT | A | 302 | ic50 | = | 0.7 | uM | -6.154902 | MOAD | ic50=0.7uM | P49862 | Kallikrein-7 | COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1 | 431.536 | 3.8813 | 70.67 | 7 | 32 | 2 | 3 | 0.596449 |
5fbe | 1.43 | 2,016 | 5W5 | A | 302 | ic50 | = | 14 | uM | -4.853872 | MOAD | ic50=14.0uM | P00746 | Complement factor D | COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1 | 465.428 | 3.6845 | 96.97 | 6 | 33 | 2 | 5 | 0.634759 |
5fbi | 1.47 | 2,016 | 5WD | A | 302 | kd | = | 1,600 | uM | -2.79588 | MOAD | Kd=1600.0uM | P00746 | Complement factor D | NC(=O)c1cc2cc(OCc3cccc(C(=O)[O-])c3)ccc2[nH]1 | 309.301 | 1.2093 | 108.24 | 5 | 23 | 2 | 4 | 0.737992 |
5fbl | 3.372 | 2,016 | 5W9 | A | 801 | ic50 | = | 0.98 | nM | -9.008774 | BindingDB | IC50=0.980000nM | Q9UBF8 | Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N1CCOCC1 | 523.015 | 1.93562 | 127.16 | 8 | 35 | 2 | 9 | 0.429597 |
5fbn | 1.8 | 2,016 | 5WF | C | 701 | ic50 | = | 0.27 | nM | -9.568636 | MOAD | ic50=0.27nM | Q06187 | Tyrosine-protein kinase BTK | CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1 | 579.583 | 4.3871 | 127.74 | 5 | 42 | 2 | 8 | 0.359102 |
5fbn | 1.8 | 2,016 | 5WF | D | 702 | ic50 | = | 0.27 | nM | -9.568636 | MOAD | ic50=0.27nM | Q06187 | Tyrosine-protein kinase BTK | CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1 | 579.583 | 4.3871 | 127.74 | 5 | 42 | 2 | 8 | 0.359102 |
5fbo | 1.894 | 2,016 | 5WH | A | 1001 | ic50 | = | 0.31 | nM | -9.508638 | MOAD | ic50=0.31nM | Q06187 | Tyrosine-protein kinase BTK | C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1 | 581.574 | 5.2882 | 118.51 | 5 | 42 | 2 | 7 | 0.309504 |
5fbq | 3.789 | 2,016 | 5W6 | A | 801 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | Q9UBF8 | Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N1CCC(CO)CC1 | 551.069 | 2.30772 | 138.16 | 9 | 37 | 3 | 9 | 0.345009 |
5fbr | 3.28 | 2,016 | 5W7 | A | 801 | ic50 | = | 27 | nM | -7.568636 | BindingDB | IC50=27nM | Q9UBF8 | Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)N[C@H]1CC[C@H]([NH3+])CC1 | 551.093 | 1.74612 | 154.36 | 9 | 37 | 4 | 8 | 0.295767 |
5fbv | 3.285 | 2,016 | 5W3 | A | 801 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | Q9UBF8 | Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1S(=O)(=O)NCCO | 496.977 | 1.18532 | 146.95 | 10 | 33 | 4 | 9 | 0.305889 |
5fbw | 3.487 | 2,016 | 5W8 | A | 801 | ic50 | = | 7.2 | nM | -8.142668 | BindingDB | IC50=7.2nM | Q9UBF8 | Phosphatidylinositol 4-kinase beta,Phosphatidylinositol 4-kinase beta | CC[C@H](CO)NS(=O)(=O)c1cc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)ccc1OC | 525.031 | 1.96392 | 146.95 | 11 | 35 | 4 | 9 | 0.278271 |
5fbx | 1.85 | 2,015 | 5W4 | A | 201 | ic50 | = | 14 | nM | -7.853872 | BindingDB | IC50=14nM | O60885 | Bromodomain-containing protein 4 | Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C2=O | 318.376 | 4.13344 | 46.34 | 2 | 24 | 0 | 3 | 0.713392 |
5fc4 | 1.5 | 2,016 | 5WL | A | 402 | ki | = | 231 | nM | -6.636388 | MOAD | Ki=231.0nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12 | 456.951 | 4.6755 | 88.26 | 7 | 31 | 2 | 4 | 0.395202 |
5fc4 | 1.5 | 2,016 | 5WL | A | 401 | ki | = | 231 | nM | -6.636388 | MOAD | Ki=231.0nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | CS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12 | 456.951 | 4.6755 | 88.26 | 7 | 31 | 2 | 4 | 0.395202 |
5fck | 1.86 | 2,016 | 5WC | A | 301 | kd | = | 0.006 | uM | -8.221849 | MOAD | Kd=0.006uM | P00746 | Complement factor D | C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21)c1cccc(Cl)c1F | 484.919 | 2.1895 | 123.21 | 6 | 34 | 2 | 6 | 0.554819 |
5fcw | 1.979 | 2,016 | 5YA | A | 401 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5fcw | 1.979 | 2,016 | 5YA | B | 404 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5fcw | 1.979 | 2,016 | 5YA | B | 401 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5fcw | 1.979 | 2,016 | 5YA | B | 405 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | Q9BY41,Q9BY41 | Histone deacetylase 8,Histone deacetylase 8 | O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 | 263.296 | 3.6258 | 49.33 | 2 | 20 | 2 | 2 | 0.547672 |
5fcz | 2.45 | 2,016 | TNX | A | 601 | ki | = | 68 | uM | -4.167491 | MOAD | Ki=68.0uM | O85361 | B-N-acetylhexosaminidase | CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O | 219.262 | -1.1224 | 81.95 | 2 | 14 | 4 | 5 | 0.440351 |
5fd0 | 2.0 | 2,016 | NAG | A | 601 | ki | = | 2.4 | uM | -5.619789 | MOAD | Ki=2.4uM | O85361 | B-N-acetylhexosaminidase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5fdc | 1.75 | 2,016 | 5WN | A | 302 | ki | = | 34.8 | nM | -7.458421 | MOAD | Ki=34.8nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)NCc1csc2ccccc12 | 242.325 | 1.1944 | 72.19 | 3 | 15 | 2 | 3 | 0.848368 |
5fdd | 2.506 | 2,015 | 4P8 | A | 201 | ic50 | = | 63,000 | nM | -4.200659 | BindingDB | IC50=63000nM | P03433 | Polymerase acidic protein,Polymerase acidic protein | O=Cc1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O | 291.69 | 3.3571 | 80.44 | 4 | 20 | 1 | 4 | 0.531909 |
5fdg | 2.1 | 2,015 | 0N8 | A | 204 | ic50 | = | 430 | nM | -6.366532 | BindingDB | IC50=430nM | P03433 | Polymerase acidic protein | O=C([O-])C(O)=CC(=O)[C@]1(Cc2ccc(Cl)cc2)CC[N@@H+](Cc2ccccc2)CC1 | 413.901 | 1.5087 | 81.87 | 7 | 29 | 2 | 4 | 0.532204 |
5fdi | 1.85 | 2,016 | 5WM | A | 302 | ki | = | 18.5 | nM | -7.732828 | MOAD | Ki=18.5nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)NCC1=CS(=O)(=O)c2ccccc21 | 274.323 | -0.3921 | 106.33 | 3 | 17 | 2 | 4 | 0.782251 |
5fdo | 2.8 | 2,016 | 5X2 | A | 400 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,IC50=400nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl | 497.016 | 5.56844 | 88.26 | 8 | 34 | 2 | 4 | 0.312079 |
5fdo | 2.8 | 2,016 | 5X2 | B | 400 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,IC50=400nM | Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl | 497.016 | 5.56844 | 88.26 | 8 | 34 | 2 | 4 | 0.312079 |
5fdo | 2.8 | 2,016 | 5X2 | C | 400 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,IC50=400nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl | 497.016 | 5.56844 | 88.26 | 8 | 34 | 2 | 4 | 0.312079 |
5fdo | 2.8 | 2,016 | 5X2 | D | 400 | ki | = | 361 | nM | -6.442493 | BindingDB | Ki=361nM,IC50=400nM | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl | 497.016 | 5.56844 | 88.26 | 8 | 34 | 2 | 4 | 0.312079 |
5fdp | 2.25 | 2,016 | 5WR | A | 1001 | ic50 | = | 309 | nM | -6.510042 | MOAD | ic50=309.0nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(C[NH+]4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21 | 525.599 | 3.2017 | 65.8 | 5 | 38 | 2 | 5 | 0.535899 |
5fdr | 2.6 | 2,016 | 5X3 | A | 400 | ki | = | 0.36 | nM | -9.443697 | BindingDB | IC50=0.940000nM,Ki=0.360000nM | Q07820,Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)[O-])o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl | 658.54 | 5.18528 | 170.21 | 10 | 44 | 3 | 8 | 0.172349 |
5fdr | 2.6 | 2,016 | 5X3 | B | 400 | ki | = | 0.36 | nM | -9.443697 | BindingDB | IC50=0.940000nM,Ki=0.360000nM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)[O-])o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl | 658.54 | 5.18528 | 170.21 | 10 | 44 | 3 | 8 | 0.172349 |
5fdr | 2.6 | 2,016 | 5X3 | C | 400 | ki | = | 0.36 | nM | -9.443697 | BindingDB | IC50=0.940000nM,Ki=0.360000nM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)[O-])o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl | 658.54 | 5.18528 | 170.21 | 10 | 44 | 3 | 8 | 0.172349 |
5fdr | 2.6 | 2,016 | 5X3 | D | 400 | ki | = | 0.36 | nM | -9.443697 | BindingDB | IC50=0.940000nM,Ki=0.360000nM | Q07820,Q07820,Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)[O-])o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl | 658.54 | 5.18528 | 170.21 | 10 | 44 | 3 | 8 | 0.172349 |
5fdx | 2.65 | 2,016 | 5X1 | A | 1001 | ic50 | = | 66.2 | nM | -7.179142 | BindingDB | IC50=66.2nM | Q08345 | Epithelial discoidin domain-containing receptor 1 | C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(C[NH+]4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21 | 525.599 | 3.2017 | 65.8 | 5 | 38 | 2 | 5 | 0.535899 |
5fdx | 2.65 | 2,016 | 5X1 | B | 1001 | ic50 | = | 66.2 | nM | -7.179142 | BindingDB | IC50=66.2nM | Q08345,Q08345 | Epithelial discoidin domain-containing receptor 1,Epithelial discoidin domain-containing receptor 1 | C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(C[NH+]4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21 | 525.599 | 3.2017 | 65.8 | 5 | 38 | 2 | 5 | 0.535899 |
5fdz | 2.4 | 2,016 | 5X0 | A | 901 | kd | = | 6.8 | uM | -5.167491 | MOAD | Kd=6.8uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC1CCOCC1 | 384.432 | 2.6215 | 85.89 | 7 | 28 | 2 | 5 | 0.766475 |
5fdz | 2.4 | 2,016 | 5X0 | B | 903 | kd | = | 6.8 | uM | -5.167491 | MOAD | Kd=6.8uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC1CCOCC1 | 384.432 | 2.6215 | 85.89 | 7 | 28 | 2 | 5 | 0.766475 |
5fe1 | 2.22 | 2,016 | 12Q | A | 901 | ic50 | = | 70,000 | nM | -4.154902 | BindingDB | IC50=70000nM | Q92831 | Histone acetyltransferase KAT2B | Cn1c(=O)ccc2ccccc21 | 159.188 | 1.5385 | 22 | 0 | 12 | 0 | 2 | 0.571122 |
5fe1 | 2.22 | 2,016 | 12Q | B | 901 | ic50 | = | 70,000 | nM | -4.154902 | BindingDB | IC50=70000nM | Q92831 | Histone acetyltransferase KAT2B | Cn1c(=O)ccc2ccccc21 | 159.188 | 1.5385 | 22 | 0 | 12 | 0 | 2 | 0.571122 |
5fe6 | 1.77 | 2,016 | 5WZ | A | 909 | kd | = | 6,910 | uM | -2.160522 | MOAD | Kd=6910.0uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | [NH3+]C1CCN(C(=O)C2CC2)CC1 | 169.248 | -0.3707 | 47.95 | 1 | 12 | 1 | 1 | 0.571745 |
5fe7 | 2.08 | 2,016 | 5WU | A | 902 | kd | = | 488 | uM | -3.31158 | MOAD | Kd=488.0uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | Cc1nn(CCO)c2c1C(=O)CCC2 | 194.234 | 0.70282 | 55.12 | 2 | 14 | 1 | 4 | 0.753703 |
5fe9 | 2.35 | 2,016 | 5WS | A | 901 | kd | = | 20.98 | uM | -4.678195 | MOAD | Kd=20.98uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | Cc1cc(=O)n(C)c2cc(NS(C)(=O)=O)ccc12 | 266.322 | 1.21842 | 68.17 | 2 | 18 | 1 | 4 | 0.888246 |
5fe9 | 2.35 | 2,016 | 5WS | B | 901 | kd | = | 20.98 | uM | -4.678195 | MOAD | Kd=20.98uM | Q92831 | Histone acetyltransferase KAT2B | Cc1cc(=O)n(C)c2cc(NS(C)(=O)=O)ccc12 | 266.322 | 1.21842 | 68.17 | 2 | 18 | 1 | 4 | 0.888246 |
5fem | 2.168 | 2,016 | 60G | A | 703 | ki | = | 4.4 | nM | -8.356547 | BindingDB | Ki=4.4nM | P07342,P07342 | Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial | COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 | 410.408 | 0.9319 | 145.81 | 7 | 28 | 2 | 9 | 0.63643 |
5fem | 2.168 | 2,016 | 60G | B | 703 | ki | = | 4.4 | nM | -8.356547 | BindingDB | Ki=4.4nM | P07342,P07342 | Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial | COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 | 410.408 | 0.9319 | 145.81 | 7 | 28 | 2 | 9 | 0.63643 |
5ff9 | 1.814 | 2,016 | AEF | B | 302 | ic50 | = | 5,230 | uM | -2.281498 | MOAD | ic50=5230.0uM | A0A1A9TAK5,A0A1A9TAK5,A0A1A9TAK5 | Noroxomaritidine/Norcraugsodine Reductase,Noroxomaritidine/Norcraugsodine Reductase,Noroxomaritidine/Norcraugsodine Reductase | [NH3+]CCc1ccc(O)cc1 | 138.19 | 0.1766 | 47.87 | 2 | 10 | 2 | 1 | 0.601261 |
5ff9 | 1.814 | 2,016 | AEF | D | 301 | ic50 | = | 5,230 | uM | -2.281498 | MOAD | ic50=5230.0uM | A0A1A9TAK5,A0A1A9TAK5,A0A1A9TAK5,A0A1A9TAK5 | Noroxomaritidine/Norcraugsodine Reductase,Noroxomaritidine/Norcraugsodine Reductase,Noroxomaritidine/Norcraugsodine Reductase,Noroxomaritidine/Norcraugsodine Reductase | [NH3+]CCc1ccc(O)cc1 | 138.19 | 0.1766 | 47.87 | 2 | 10 | 2 | 1 | 0.601261 |
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