Ligand |
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| Ligand Name: propyl (2R)-4-{2-[4-(1-aminocyclopropyl)phenyl]-4-chloroquinoline-7-carbonyl}-2-methylpiperazine-1-carboxylate | ||
| Canonical SMILES: CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c(c2)ccc(c23)c(Cl)cc(n3)-c4ccc(cc4)C5(N)CC5 | ||
| Standard InChI: InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1 | ||
| HET Code: A8U | PubChem: 138911344 | |
| DrugBank: - | ChEMBL: CHEMBL4542517 | |
| Molecular Formula: C28H31ClN4O3 | Mol. Weight: 506.20847 | logP: 5.1959 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 88.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 186 | A | 22.34 | 15.02 | Aryl Halide |  |
Binding Affinity |
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