Trypsin
Target ID: CHEMBL2095204
Organism: Homo sapiens
Type: PROTEIN FAMILY
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 |  |
| BAICALEIN | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | Inhibition: 57.0 % |  |
| RAZAXABAN | CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 | Ki: 0.19 nM |  |
| GW813893 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O | Ki: 4.0 nM |  |
| LETAXABAN | O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1 | Stability: 16.4 % |  |
| DABIGATRAN | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 | IC50: 9.3 nM |  |
| 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 |
|---|---|---|---|
| [5*]N[5*] | 8.05 | 193 |  |
| [1*]C([6*])=O | 8.0 | 167 |  |
| [4*]C[8*] | 7.43 | 103 |  |
| [16*]c1ccccc1 | 8.9 | 103 |  |
| [16*]c1ccc(C(=N)N)cc1 | 6.66 | 77 |  |