Ligand |
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| Ligand Name: 1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one | ||
| Canonical SMILES: Oc1cccc(F)c1-c(c2F)c(Cl)cc(c23)c(ncn3)N4CCN(CC4)C(=O)C=C | ||
| Standard InChI: InChI=1S/C21H17ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h2-5,10-11,29H,1,6-9H2 | ||
| HET Code: 91S | PubChem: 137003167 | |
| DrugBank: - | ChEMBL: CHEMBL4214264 | |
| Molecular Formula: C21H17ClF2N4O2 | Mol. Weight: 430.1008 | logP: 3.7686 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 109.16 | 10.64 | Vinyl Carbonyl |  |
Binding Affinity |
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