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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5n5s | 2.3 | 2,017 | NAP | D | 503 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | A9SS48 | Aldehyde dehydrogenase 21 (ALDH21) | NC(=O)c1ccc[n+]([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)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
5n66 | 2.4 | 2,017 | B96 | A | 402 | kd | = | 0.1 | nM | -10 | BindingDB | Kd=0.1nM,IC50=12nM,Ki=22nM,koff=0.000008s-1,kon=84900M-1-s-1 | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
5n69 | 2.45 | 2,017 | 2OW | A | 904 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | Q9BE39,Q9BE39 | Myosin-7,Myosin-7 | COC(=O)N1CC[NH+](Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1 | 402.45 | 1.64002 | 88 | 4 | 29 | 3 | 4 | 0.725639 |
5n69 | 2.45 | 2,017 | 2OW | B | 904 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | Q9BE39 | Myosin-7 | COC(=O)N1CC[NH+](Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1 | 402.45 | 1.64002 | 88 | 4 | 29 | 3 | 4 | 0.725639 |
5n6c | 2.3 | 2,017 | NAD | A | 402 | kd | = | 0.000044 | M | -4.352183 | MOAD | Ka=22500.0M^-1 | O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
5n6c | 2.3 | 2,017 | NAD | B | 401 | kd | = | 0.000044 | M | -4.352183 | MOAD | Ka=22500.0M^-1 | O43175,O43175 | D-3-phosphoglycerate dehydrogenase,D-3-phosphoglycerate dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 662.422 | -4.2799 | 323.92 | 11 | 44 | 6 | 19 | 0.083532 |
5n7t | 1.81 | 2,017 | JHY | A | 503 | ic50 | = | 6.3 | nM | -8.200659 | MOAD | ic50=6.3nM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(Cl)c(Cl)cc21 | 275.067 | 1.0413 | 75.27 | 3 | 17 | 0 | 5 | 0.838281 |
5n7t | 1.81 | 2,017 | JHY | B | 503 | ic50 | = | 6.3 | nM | -8.200659 | MOAD | ic50=6.3nM | Q84HF5 | Kynurenine 3-monooxygenase | O=C([O-])CCn1c(=O)oc2cc(Cl)c(Cl)cc21 | 275.067 | 1.0413 | 75.27 | 3 | 17 | 0 | 5 | 0.838281 |
5n7v | 2.52 | 2,017 | 8PT | A | 901 | ic50 | = | 1.8 | nM | -8.744727 | BindingDB | IC50=1.8nM | P33981 | Dual specificity protein kinase TTK | Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1 | 407.522 | 3.98612 | 90.99 | 5 | 30 | 3 | 7 | 0.589043 |
5n84 | 2.3 | 2,017 | 8Q5 | A | 901 | kd | = | 11 | nM | -7.958607 | MOAD | Kd=11.0nM | P33981 | Dual specificity protein kinase TTK | CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 | 349.438 | 3.3564 | 71.32 | 6 | 26 | 2 | 5 | 0.715772 |
5n87 | 2.29 | 2,017 | N66 | A | 901 | kd | = | 0.56 | nM | -9.251812 | MOAD | Kd=0.56nM | P33981 | Dual specificity protein kinase TTK | CCc1cccc(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nc1-2 | 566.73 | 3.8299 | 88.75 | 8 | 42 | 3 | 7 | 0.300594 |
5n8v | 1.55 | 2,017 | KZZ | A | 101 | ki | = | 0.207 | uM | -6.68403 | MOAD | Ki=0.207uM | Q8IEW2,Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CC[NH3+])C2)c2ccccc12 | 521.665 | 2.5112 | 88.23 | 8 | 39 | 3 | 4 | 0.293288 |
5n8v | 1.55 | 2,017 | KZZ | B | 101 | ki | = | 0.207 | uM | -6.68403 | MOAD | Ki=0.207uM | Q8IEW2,Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CC[NH3+])C2)c2ccccc12 | 521.665 | 2.5112 | 88.23 | 8 | 39 | 3 | 4 | 0.293288 |
5n8v | 1.55 | 2,017 | KZZ | D | 101 | ki | = | 0.207 | uM | -6.68403 | MOAD | Ki=0.207uM | Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CC[NH3+])C2)c2ccccc12 | 521.665 | 2.5112 | 88.23 | 8 | 39 | 3 | 4 | 0.293288 |
5n8v | 1.55 | 2,017 | KZZ | F | 101 | ki | = | 0.207 | uM | -6.68403 | MOAD | Ki=0.207uM | Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CC[NH3+])C2)c2ccccc12 | 521.665 | 2.5112 | 88.23 | 8 | 39 | 3 | 4 | 0.293288 |
5n93 | 2.1 | 2,017 | 8QE | A | 901 | kd | = | 2.2 | nM | -8.657577 | MOAD | Kd=2.2nM | P33981 | Dual specificity protein kinase TTK | CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N | 324.388 | 2.58838 | 129.85 | 4 | 24 | 4 | 6 | 0.683613 |
5n9k | 1.643 | 2,018 | 8QK | A | 401 | ki | = | 0.46 | nM | -9.337242 | MOAD | Ki=0.46nM | P68400 | Casein kinase II subunit alpha | COc1ccc(/N=C/c2c(O)ccc3c2oc2cc(Cl)c(O)c(Cl)c23)cc1 | 402.233 | 6.0632 | 75.19 | 3 | 27 | 2 | 5 | 0.408478 |
5n9l | 1.79 | 2,018 | 8QH | A | 401 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P68400 | Casein kinase II subunit alpha | Cc1ccc(N/C=C2\C(=O)CCc3c2oc2c(Cl)c(Cl)c(O)cc32)cc1 | 388.25 | 5.72192 | 62.47 | 2 | 26 | 2 | 4 | 0.551308 |
5n9n | 1.841 | 2,018 | KC5 | A | 401 | ki | = | 0.41 | nM | -9.387216 | MOAD | Ki=0.41nM | P68400 | Casein kinase II subunit alpha | COc1ccc(NC=C2C(=O)CCc3c2oc2cc(Cl)c(O)c(Cl)c32)cc1 | 404.249 | 5.4221 | 71.7 | 3 | 27 | 2 | 5 | 0.570549 |
5n9r | 2.23 | 2,017 | 8RN | A | 1003 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1 | 490.423 | 3.7678 | 75.43 | 5 | 30 | 1 | 6 | 0.591176 |
5n9r | 2.23 | 2,017 | 8RN | B | 1006 | kd | = | 2.6 | uM | -5.585027 | MOAD | Kd=2.6uM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1 | 490.423 | 3.7678 | 75.43 | 5 | 30 | 1 | 6 | 0.591176 |
5n9s | 2.3 | 2,017 | 8QW | A | 901 | kd | = | 2.4 | nM | -8.619789 | MOAD | Kd=2.4nM | P33981 | Dual specificity protein kinase TTK | COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1 | 559.623 | 5.4333 | 114.69 | 8 | 40 | 2 | 8 | 0.260428 |
5n9t | 1.73 | 2,017 | 8QQ | A | 1005 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(C[NH3+])cc1 | 569.608 | 2.6286 | 120.89 | 7 | 41 | 2 | 7 | 0.354647 |
5n9t | 1.73 | 2,017 | 8QQ | B | 1003 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(C[NH3+])cc1 | 569.608 | 2.6286 | 120.89 | 7 | 41 | 2 | 7 | 0.354647 |
5nad | 2.8 | 2,017 | 8RH | A | 901 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1.000000nM | P33981 | Dual specificity protein kinase TTK | COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F | 561.511 | 6.04032 | 89.78 | 9 | 40 | 2 | 7 | 0.242388 |
5nap | 2.17 | 2,018 | DZ7 | A | 611 | ki | = | 11.12 | nM | -7.953895 | MOAD | Ki=11.12nM | P04058 | Acetylcholinesterase | COc1cc2c(cc1OC)C(=O)C(=C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2 | 378.492 | 2.8641 | 39.97 | 5 | 28 | 1 | 3 | 0.813634 |
5nar | 1.55 | 2,017 | 8RW | A | 302 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | P00746 | Complement factor D | NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | 475.427 | 4.1017 | 118.69 | 4 | 34 | 3 | 5 | 0.526413 |
5nat | 1.17 | 2,018 | 8RT | A | 303 | ic50 | = | 20,000 | nM | -4.69897 | BindingDB | IC50=20000nM | P00746 | Complement factor D | Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | 446.429 | 4.7119 | 75.6 | 4 | 32 | 2 | 4 | 0.609517 |
5nau | 2.25 | 2,018 | DZ0 | A | 611 | ki | = | 29.86 | nM | -7.52491 | MOAD | Ki=29.86nM | P04058 | Acetylcholinesterase | COc1ccc2c(c1)CC(=C[C@H]1CC[N@H+](Cc3ccccc3)CC1)C2=O | 348.466 | 2.8555 | 30.74 | 4 | 26 | 1 | 2 | 0.861596 |
5naw | 1.25 | 2,017 | 8RZ | A | 301 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P00746 | Complement factor D | NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | 487.438 | 4.1001 | 118.69 | 4 | 35 | 3 | 5 | 0.513455 |
5nb6 | 1.75 | 2,017 | 8S2 | A | 301 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | P00746 | Complement factor D | NC(=O)n1cc(NC(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | 491.45 | 2.3221 | 146.33 | 4 | 35 | 4 | 5 | 0.443594 |
5nb7 | 1.33 | 2,017 | 8NQ | A | 303 | ic50 | = | 0.006 | uM | -8.221849 | MOAD | ic50=0.006uM | P00746 | Complement factor D | NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 | 483.326 | 1.9208 | 123.21 | 5 | 31 | 2 | 6 | 0.537218 |
5nba | 1.87 | 2,017 | 8S5 | A | 301 | ic50 | = | 0.05 | uM | -7.30103 | MOAD | ic50=0.05uM | P00746 | Complement factor D | NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 | 493.417 | 4.0497 | 118.69 | 4 | 35 | 3 | 5 | 0.475387 |
5nbn | 4.0 | 2,018 | LAR | C | 503 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | P60010,Q12386 | Actin,Actin-like protein ARP8 | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 421.559 | 3.8596 | 84.86 | 1 | 29 | 2 | 6 | 0.625625 |
5nbn | 4.0 | 2,018 | LAR | D | 503 | ic50 | = | 70 | nM | -7.154902 | BindingDB | IC50=70nM | Q12386,P60010 | Actin-like protein ARP8,Actin | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 421.559 | 3.8596 | 84.86 | 1 | 29 | 2 | 6 | 0.625625 |
5nc1 | 2.0 | 2,018 | NAG | A | 801 | kd | = | 2.9 | mM | -2.537602 | MOAD | Kd=2.9mM | E7CH51 | Fiber | 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 |
5nc1 | 2.0 | 2,018 | NAG | B | 801 | kd | = | 2.9 | mM | -2.537602 | MOAD | Kd=2.9mM | E7CH51 | Fiber | 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 |
5nc1 | 2.0 | 2,018 | NAG | C | 801 | kd | = | 2.9 | mM | -2.537602 | MOAD | Kd=2.9mM | E7CH51 | Fiber | 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 |
5ncf | 1.4 | 2,017 | 8T5 | A | 201 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | Q8N8S7 | Protein enabled homolog | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC[C@]12C=C[C@@H]1CC[C@@H](C(=O)N3CCC[C@@H]4C=C[C@H]5CC[C@@H](C(=O)[O-])N5C(=O)[C@H]43)N1C2=O | 691.205 | 0.9643 | 150.47 | 6 | 49 | 1 | 7 | 0.437245 |
5ncf | 1.4 | 2,017 | 8T5 | B | 204 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | Q8N8S7 | Protein enabled homolog | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N1CCC[C@]12C=C[C@@H]1CC[C@@H](C(=O)N3CCC[C@@H]4C=C[C@H]5CC[C@@H](C(=O)[O-])N5C(=O)[C@H]43)N1C2=O | 691.205 | 0.9643 | 150.47 | 6 | 49 | 1 | 7 | 0.437245 |
5ncy | 1.9 | 2,017 | 8TK | A | 1104 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12 | 402.483 | 3.7534 | 109.1 | 4 | 29 | 2 | 8 | 0.537952 |
5ncz | 1.94 | 2,017 | 8TN | A | 1105 | ic50 | = | 0.79 | nM | -9.102373 | MOAD | ic50=0.79nM | O35904 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)C)c3)c(=O)n12 | 460.587 | 2.3979 | 113.54 | 6 | 33 | 3 | 8 | 0.407205 |
5ndf | 2.3 | 2,017 | LU2 | A | 608 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q10471,Q10471 | Polypeptide N-acetylgalactosaminyltransferase 2,Polypeptide N-acetylgalactosaminyltransferase 2 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
5ndf | 2.3 | 2,017 | LU2 | B | 604 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q10471,Q10471 | Polypeptide N-acetylgalactosaminyltransferase 2,Polypeptide N-acetylgalactosaminyltransferase 2 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
5ndf | 2.3 | 2,017 | LU2 | D | 604 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | Q10471 | Polypeptide N-acetylgalactosaminyltransferase 2 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | 286.239 | 2.2824 | 111.13 | 1 | 21 | 4 | 6 | 0.510622 |
5ne2 | 1.19 | 2,017 | DGL | A | 301 | ki | = | 84 | pM | -10.075721 | MOAD | Ki=84.0pM | Q9RBQ1 | Beta-lactamase | [NH3+][C@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
5ne2 | 1.19 | 2,017 | DGL | B | 301 | ki | = | 84 | pM | -10.075721 | MOAD | Ki=84.0pM | Q9RBQ1 | Beta-lactamase | [NH3+][C@H](CCC(=O)[O-])C(=O)[O-] | 146.122 | -4.1231 | 107.9 | 4 | 10 | 1 | 4 | 0.434173 |
5ne5 | 1.05 | 2,017 | KIF | A | 501 | kd | = | 39 | nM | -7.408935 | MOAD | Kd=39.0nM | B0SWV2 | Mannosyl-oligosaccharide 1,2-alpha-mannosidase | O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O | 232.192 | -4.2719 | 130.33 | 1 | 16 | 5 | 6 | 0.290859 |
5nea | 1.3 | 2,017 | 8V8 | A | 303 | ki | = | 0.05 | nM | -10.30103 | MOAD | Ki=0.05nM | P00918 | Carbonic anhydrase 2 | Cc1ncc(-c2ccc(S(N)(=O)=O)cc2)o1 | 238.268 | 1.29742 | 86.19 | 2 | 16 | 1 | 4 | 0.85382 |
5nea | 1.3 | 2,017 | 8V8 | A | 302 | ki | = | 0.05 | nM | -10.30103 | MOAD | Ki=0.05nM | P00918 | Carbonic anhydrase 2 | Cc1ncc(-c2ccc(S(N)(=O)=O)cc2)o1 | 238.268 | 1.29742 | 86.19 | 2 | 16 | 1 | 4 | 0.85382 |
5neb | 2.05 | 2,017 | 8VE | A | 307 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P22756 | Glutamate receptor ionotropic, kainate 1 | CN1N=C(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@@H]21 | 212.185 | -5.282 | 112.47 | 2 | 15 | 1 | 6 | 0.490974 |
5neb | 2.05 | 2,017 | 8VE | B | 309 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P22756 | Glutamate receptor ionotropic, kainate 1 | CN1N=C(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@@H]21 | 212.185 | -5.282 | 112.47 | 2 | 15 | 1 | 6 | 0.490974 |
5nee | 1.7 | 2,017 | 8V5 | A | 302 | ki | = | 0.02 | nM | -10.69897 | MOAD | Ki=0.02nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)s1 | 343.386 | 0.5229 | 115.73 | 3 | 22 | 1 | 7 | 0.868542 |
5nf9 | 1.87 | 2,017 | 8VW | A | 301 | kd | = | 4.7 | uM | -5.327902 | MOAD | Kd=4.7uM | P17931 | Galectin-3 | COc1cccc(C(=O)N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2NC(C)=O)c1 | 516.5 | -3.8071 | 216.5 | 8 | 36 | 8 | 12 | 0.166853 |
5nfb | 1.59 | 2,017 | 8VT | A | 301 | kd | = | 0.77 | uM | -6.113509 | MOAD | Kd=0.77uM | P17931 | Galectin-3 | COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)c4cccc(OC)c4)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1 | 636.651 | -1.574 | 214.73 | 12 | 45 | 7 | 13 | 0.140369 |
5nft | 2.3 | 2,017 | 8W8 | A | 804 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.900000nM | P04150 | Glucocorticoid receptor | COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1 | 487.453 | 5.3603 | 65.38 | 7 | 35 | 1 | 5 | 0.356681 |
5nfz | 2.1 | 2,017 | 8WB | B | 501 | kd | = | 0.000002 | M | -5.672098 | MOAD | Ka=470000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC | 302.326 | 2.7482 | 53.99 | 5 | 22 | 0 | 5 | 0.849783 |
5nfz | 2.1 | 2,017 | 8WB | D | 500 | kd | = | 0.000002 | M | -5.672098 | MOAD | Ka=470000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC | 302.326 | 2.7482 | 53.99 | 5 | 22 | 0 | 5 | 0.849783 |
5ng1 | 2.2 | 2,017 | 8WB | B | 503 | kd | = | 0.000002 | M | -5.653213 | MOAD | Ka=450000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC | 302.326 | 2.7482 | 53.99 | 5 | 22 | 0 | 5 | 0.849783 |
5ng1 | 2.2 | 2,017 | 8WB | D | 503 | kd | = | 0.000002 | M | -5.653213 | MOAD | Ka=450000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC | 302.326 | 2.7482 | 53.99 | 5 | 22 | 0 | 5 | 0.849783 |
5ng9 | 1.15 | 2,017 | 8VN | A | 304 | ki | = | 191 | nM | -6.718967 | MOAD | Ki=191.0nM | P19491 | Glutamate receptor 2 | O=C([O-])C1=NO[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12 | 199.142 | -5.1972 | 118.46 | 2 | 14 | 1 | 6 | 0.476424 |
5nge | 2.35 | 2,017 | 8WK | A | 601 | kd | = | 65 | nM | -7.187087 | MOAD | Kd=65.0nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1 | 533.486 | 2.3069 | 111.07 | 7 | 38 | 1 | 9 | 0.365301 |
5nge | 2.35 | 2,017 | 8WK | B | 601 | kd | = | 65 | nM | -7.187087 | MOAD | Kd=65.0nM | Q93009,Q93009 | Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1 | 533.486 | 2.3069 | 111.07 | 7 | 38 | 1 | 9 | 0.365301 |
5ngr | 2.2 | 2,017 | 8WT | A | 201 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CSc1nc2ncnc(N)c2[nH]1 | 181.224 | 0.657 | 80.48 | 1 | 12 | 2 | 5 | 0.631434 |
5ngr | 2.2 | 2,017 | 8WT | B | 201 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CSc1nc2ncnc(N)c2[nH]1 | 181.224 | 0.657 | 80.48 | 1 | 12 | 2 | 5 | 0.631434 |
5ngs | 1.85 | 2,017 | 8WW | A | 201 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc(SCCc2ccccc2)c2[nH]cnc2n1 | 271.349 | 2.2699 | 80.48 | 4 | 19 | 2 | 5 | 0.561765 |
5ngs | 1.85 | 2,017 | 8WW | B | 201 | ic50 | = | 170 | nM | -6.769551 | MOAD | ic50=170.0nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | Nc1nc(SCCc2ccccc2)c2[nH]cnc2n1 | 271.349 | 2.2699 | 80.48 | 4 | 19 | 2 | 5 | 0.561765 |
5ngu | 2.74 | 2,017 | 8X2 | A | 403 | ic50 | = | 36 | nM | -7.443697 | BindingDB | IC50=36nM | P28482 | Mitogen-activated protein kinase 1 | C[NH+]1CCN(c2ccc(Nc3nccc(-c4cc5c([nH]4)CCNC5=O)n3)cc2)CC1 | 404.498 | 0.8359 | 90.38 | 4 | 30 | 4 | 5 | 0.5174 |
5ngz | 2.4 | 2,017 | 2BG | A | 201 | kd | = | 1.3 | mM | -2.886057 | MOAD | Kd=1.3mM | Q9NPD8 | Ubiquitin-conjugating enzyme E2 T | [NH3+]Cc1nc2ccccc2s1 | 165.241 | 1.0382 | 40.53 | 1 | 11 | 1 | 2 | 0.673518 |
5nhf | 2.14 | 2,017 | 8X5 | A | 402 | ic50 | < | 0.00032 | uM | -9.49485 | MOAD | ic50<0.00032uM | P28482 | Mitogen-activated protein kinase 1 | O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1 | 403.486 | 3.2611 | 83.14 | 5 | 30 | 2 | 5 | 0.683258 |
5nhh | 1.94 | 2,017 | 8XH | A | 404 | ic50 | < | 0.00113 | uM | -8.946922 | MOAD | ic50<0.00113uM | P28482 | Mitogen-activated protein kinase 1 | COCCN1CCc2[nH]c(-c3ccnc(NC4CCOCC4)n3)cc2C1=O | 371.441 | 1.7073 | 92.37 | 6 | 27 | 2 | 6 | 0.803082 |
5nhj | 2.12 | 2,017 | 8XE | A | 403 | ic50 | = | 0.00539 | uM | -8.268411 | MOAD | ic50=0.00539uM | P28482 | Mitogen-activated protein kinase 1 | COCCN1CCc2[nH]c(-c3ccnc(Nc4ccnn4C)n3)cc2C1=O | 367.413 | 1.5935 | 100.96 | 6 | 27 | 2 | 7 | 0.686176 |
5nhl | 2.07 | 2,017 | 8XB | A | 402 | ic50 | < | 0.0003 | uM | -9.522879 | MOAD | ic50<0.0003uM | P28482 | Mitogen-activated protein kinase 1 | COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@H]1C | 395.467 | 2.29042 | 100.96 | 6 | 29 | 2 | 7 | 0.664126 |
5nho | 2.24 | 2,017 | 8XN | A | 402 | ic50 | < | 0.0003 | uM | -9.522879 | MOAD | ic50<0.0003uM | P28482 | Mitogen-activated protein kinase 1 | COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@@H]1C | 395.467 | 2.29042 | 100.96 | 6 | 29 | 2 | 7 | 0.664126 |
5nhp | 1.99 | 2,017 | 8XK | A | 403 | ic50 | = | 0.023 | uM | -7.638272 | MOAD | ic50=0.023uM | P28482 | Mitogen-activated protein kinase 1 | COCCN1CCc2c(cc(-c3ccnc(Nc4ccnn4C)n3)n2C)C1=O | 381.44 | 1.6039 | 90.1 | 6 | 28 | 1 | 8 | 0.697615 |
5nhv | 2.0 | 2,017 | 8QB | A | 402 | ic50 | = | 0.0028 | uM | -8.552842 | MOAD | ic50=0.0028uM | P28482 | Mitogen-activated protein kinase 1 | O=C1NCCn2cc(-c3ccnc(NC4CCOCC4)n3)cc21 | 313.361 | 1.2794 | 81.07 | 3 | 23 | 2 | 6 | 0.891968 |
5nhy | 1.72 | 2,017 | 8XT | A | 201 | ic50 | = | 2.3 | nM | -8.638272 | MOAD | ic50=2.3nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2[nH]1 | 288.351 | 1.5377 | 70.25 | 3 | 21 | 2 | 4 | 0.898512 |
5nhy | 1.72 | 2,017 | 8XT | B | 201 | ic50 | = | 2.3 | nM | -8.638272 | MOAD | ic50=2.3nM | P36639 | 7,8-dihydro-8-oxoguanine triphosphatase | CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2[nH]1 | 288.351 | 1.5377 | 70.25 | 3 | 21 | 2 | 4 | 0.898512 |
5nhz | 1.85 | 2,017 | 8XZ | A | 403 | ic50 | = | 4.7 | uM | -5.327902 | MOAD | ic50=4.7uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)([O-])[O-] | 300.316 | 1.5713 | 80.26 | 7 | 19 | 0 | 5 | 0.714033 |
5nhz | 1.85 | 2,017 | 8XZ | B | 407 | ic50 | = | 4.7 | uM | -5.327902 | MOAD | ic50=4.7uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)([O-])[O-] | 300.316 | 1.5713 | 80.26 | 7 | 19 | 0 | 5 | 0.714033 |
5ni0 | 1.673 | 2,017 | 8XW | A | 403 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)([O-])[O-] | 314.343 | 1.9614 | 80.26 | 8 | 20 | 0 | 5 | 0.541087 |
5ni0 | 1.673 | 2,017 | 8XW | E | 403 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | Q9K2N0,Q9K2N0 | Beta-lactamase class B VIM-2,Beta-lactamase class B VIM-2 | CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)([O-])[O-] | 314.343 | 1.9614 | 80.26 | 8 | 20 | 0 | 5 | 0.541087 |
5ni5 | 2.3 | 2,018 | 8YB | A | 601 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1 | 559.496 | 6.3227 | 93.2 | 8 | 36 | 1 | 6 | 0.255109 |
5ni7 | 2.45 | 2,018 | 8Y8 | A | 601 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1 | 440.546 | 4.27018 | 96.26 | 7 | 30 | 1 | 6 | 0.591801 |
5ni8 | 1.94 | 2,018 | 8Y2 | A | 601 | ic50 | = | 0.02 | uM | -7.69897 | MOAD | ic50=0.02uM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1 | 492.622 | 5.3639 | 85.36 | 9 | 34 | 1 | 6 | 0.339793 |
5nib | 1.82 | 2,018 | 8Y5 | A | 601 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P51449 | Nuclear receptor ROR-gamma | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1 | 517.632 | 5.23558 | 109.15 | 9 | 36 | 1 | 7 | 0.325375 |
5nih | 1.3 | 2,017 | 8VE | A | 304 | ki | = | 134 | nM | -6.872895 | MOAD | Ki=134.0nM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | CN1N=C(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@@H]21 | 212.185 | -5.282 | 112.47 | 2 | 15 | 1 | 6 | 0.490974 |
5nih | 1.3 | 2,017 | 8VE | B | 303 | ki | = | 134 | nM | -6.872895 | MOAD | Ki=134.0nM | P19491,P19491 | Glutamate receptor 2,Glutamate receptor 2 | CN1N=C(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@@H]21 | 212.185 | -5.282 | 112.47 | 2 | 15 | 1 | 6 | 0.490974 |
5niu | 2.01 | 2,017 | 8YZ | A | 201 | ic50 | = | 2.3 | nM | -8.638272 | BindingDB | IC50=2.3nM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | Cc1cc(C[NH2+][C@H](CO)C(=O)[O-])c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C | 594.664 | 2.94552 | 137.68 | 12 | 44 | 2 | 8 | 0.255498 |
5niu | 2.01 | 2,017 | 8YZ | D | 201 | ic50 | = | 2.3 | nM | -8.638272 | BindingDB | IC50=2.3nM | Q9NZQ7,Q9NZQ7 | Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1 | Cc1cc(C[NH2+][C@H](CO)C(=O)[O-])c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C | 594.664 | 2.94552 | 137.68 | 12 | 44 | 2 | 8 | 0.255498 |
5njh | 2.394 | 2,017 | 8Z8 | B | 503 | kd | = | 0.000006 | M | -5.255273 | MOAD | Ka=180000.0M^-1 | P81947,Q6B856 | Tubulin alpha-1B chain,Tubulin beta-2B chain | CO[C@H]1C[C@H]2CC[C@@H](C1)N2c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12 | 423.826 | 4.0082 | 55.55 | 3 | 29 | 0 | 6 | 0.595746 |
5njz | 1.768 | 2,017 | 8ZH | A | 1001 | kd | = | 16.6 | nM | -7.779892 | MOAD | Kd=16.6nM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)NC3CC[NH2+]CC3)c2)s1 | 471.006 | 3.55642 | 99.73 | 6 | 32 | 4 | 5 | 0.442299 |
5nk2 | 1.649 | 2,017 | 8ZZ | A | 1001 | kd | = | 0.182 | uM | -6.739929 | MOAD | Kd=0.182uM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3F)c2)s1 | 488.996 | 3.50442 | 99.73 | 6 | 33 | 4 | 5 | 0.426413 |
5nk3 | 1.586 | 2,017 | 92Q | A | 1001 | kd | = | 38.02 | nM | -7.419988 | MOAD | Kd=38.02nM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@H]3CC[NH2+]C3)c2)s1 | 456.979 | 3.16632 | 99.73 | 6 | 31 | 4 | 5 | 0.457445 |
5nk4 | 1.45 | 2,017 | 90E | A | 1001 | kd | = | 1.995 | nM | -8.700057 | MOAD | Kd=1.995nM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CC[NH2+]CC3(F)F)c2)s1 | 506.986 | 3.80162 | 99.73 | 6 | 34 | 4 | 5 | 0.40839 |
5nk6 | 1.267 | 2,017 | 90W | A | 1001 | kd | = | 0.158 | uM | -6.801343 | MOAD | Kd=0.158uM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@H]3CC[C@H](O)CC3)c2)s1 | 485.009 | 5.13412 | 103.35 | 6 | 33 | 4 | 6 | 0.387884 |
5nk7 | 1.889 | 2,017 | 8ZZ | A | 1001 | kd | = | 0.468 | nM | -9.329754 | MOAD | Kd=0.468nM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3F)c2)s1 | 488.996 | 3.50442 | 99.73 | 6 | 33 | 4 | 5 | 0.426413 |
5nk8 | 1.761 | 2,017 | 90Z | A | 1001 | kd | = | 0.229 | uM | -6.640165 | MOAD | Kd=0.229uM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)NC3CC(C)(C)N(O)C(C)(C)C3)c2)s1 | 542.105 | 6.24142 | 106.59 | 6 | 37 | 4 | 7 | 0.294074 |
5nk9 | 1.588 | 2,017 | 912 | A | 1001 | kd | = | 0.724 | uM | -6.140261 | MOAD | Kd=0.724uM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)[C@@H]1CNC(=[NH+]c2cccc(C(=O)N[C@H]3CC[C@](C)(O)CC3)c2)S1 | 502.06 | 2.48362 | 104.43 | 5 | 34 | 5 | 4 | 0.432791 |
5nka | 1.377 | 2,017 | 91H | A | 1001 | kd | = | 3.47 | uM | -5.459671 | MOAD | Kd=3.47uM | P29317 | Ephrin type-A receptor 2 | Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@H]3CC[C@H](C(=O)[O-])CC3)c2)s1 | 512.011 | 4.13932 | 123.25 | 7 | 35 | 3 | 7 | 0.437791 |
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