HLA class I histocompatibility antigen A-3
Target ID: CHEMBL2632
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| VATALANIB | Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | IC50: 37.0 nM |  |
| RALOXIFENE HYDROCHLORIDE | Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | IC50: 0.4 nM |  |
| ASTEMIZOLE | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Binding energy: 11.3 kCal mol-1 |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 7.43 | 45 |  |
| [8*]C[8*] | 7.43 | 45 |  |
| [16*]c1ccncc1 | 7.43 | 39 |  |
| c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | 7.43 | 39 |  |
| [16*]c1ccc(Cl)cc1 | 7.43 | 39 |  |