Ligand |
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| Ligand Name: (S)-aziridin-2-yl(4-(6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl)piperazin-1-yl)methanone | ||
| Canonical SMILES: Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(ncnc2c1F)N1CCN(CC1)C(=O)[C@@H]1CN1 | ||
| Standard InChI: InChI=1S/C23H21ClFN7O/c1-12-2-3-16-14(9-29-30-16)18(12)19-15(24)8-13-21(20(19)25)27-11-28-22(13)31-4-6-32(7-5-31)23(33)17-10-26-17/h2-3,8-9,11,17,26H,4-7,10H2,1H3,(H,29,30)/t17-/m0/s1 | ||
| HET Code: 8YA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H21ClFN7O | Mol. Weight: 465.148 | logP: 2.89442 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 99.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | CYS 12 | A | 112.26 | 10.77 | Aziridine |  |
Binding Affinity |
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