Thrombin
Target ID: CHEMBL204
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| MELAGATRAN | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 | IC50: 4700.0 nM |  |
| EFEGATRAN | CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N | ED50: 0.04 mg.kg-1 |  |
| BORTEZOMIB | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Ki: 0.62 nM |  |
| INOGATRAN | N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O | IC50: 22400.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 6.4 | 156 |  |
| [1*]C([6*])=O | 6.4 | 156 |  |
| [15*]C1CCCCC1 | 4.99 | 78 |  |
| [4*]CC(=O)O | 4.99 | 78 |  |
| [1*]C(=O)[C@H]([4*])C[8*] | 4.65 | 78 |  |