Serine protease hepsin
Target ID: CHEMBL2079849
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| NAFAMOSTAT | N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1 | IC50: 12000.0 nM |  |
| DABIGATRAN | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 | IC50: 9.3 nM |  |
| CRIZOTINIB | C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | IC50: 8.0 nM |  |
| GABEXATE | CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | Ki: 27000.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [3*]O[3*] | 6.03 | 103 |  |
| [1*]C([6*])=O | 5.99 | 102 |  |
| [16*]c1ccc([16*])cc1 | 4.78 | 64 |  |
| [5*]NC(=N)N | 4.78 | 64 |  |
| [16*]c1cnc(N)c([16*])c1 | 8.1 | 39 |  |