Plasma kallikrein
Target ID: CHEMBL2000
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| FALDAPREVIR | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O | IC50: 3.0 nM |  |
| RAZAXABAN | CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 | Ki: 0.19 nM |  |
| DAREXABAN | COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 | CL: 1907.0 mL.min-1.kg-1 |  |
| AMILORIDE | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | Pc: 780000.0 cm s-1 |  |
| GW813893 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O | Ki: 4.0 nM |  |
| GABEXATE | CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | Ki: 27000.0 nM |  |
| LETAXABAN | O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1 | Stability: 16.4 % |  |
| BORTEZOMIB | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Ki: 0.62 nM |  |
| DELANZOMIB | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O | IC50: 3.8 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [1*]C([6*])=O | 8.19 | 207 |  |
| [5*]N[5*] | 8.89 | 169 |  |
| [5*]NC(=N)N | 4.57 | 64 |  |
| [16*]c1ccccc1 | 8.9 | 64 |  |
| [4*][C@@H](CC(C)C)B(O)O | 8.9 | 64 |  |