Peregrin
Target ID: CHEMBL3132741
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| CANERTINIB DIHYDROCHLORIDE | C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl | IC50: 1.5 nM |  |
| BMS-387032 | CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 | IC50: 48000.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| SELICICLIB | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | IC50: 450.0 nM |  |
| BAZEDOXIFENE | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | IC50: 23.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 6.5 | 117 |  |
| [4*]C[8*] | 5.33 | 78 |  |
| [3*]O[3*] | 8.33 | 67 |  |
| c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1 | 8.82 | 39 |  |
| [14*]c1ncnc2cc([16*])c([16*])cc12 | 8.82 | 39 |  |