Ligand |
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| Ligand Name: 2-[5-bromo-3-(5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-indol-1-yl]-N-[1-(prop-2-enoyl)azetidin-3-yl]acetamide | ||
| Canonical SMILES: COc1cccc(c12)CN(CC2)C(=O)c3cn(c(c34)ccc(Br)c4)CC(=O)NC5CN(C5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C27H27BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h3-8,11,15,19H,1,9-10,12-14,16H2,2H3,(H,29,33) | ||
| HET Code: O5Y | PubChem: 146630676 | |
| DrugBank: - | ChEMBL: CHEMBL4444447 | |
| Molecular Formula: C27H27BrN4O4 | Mol. Weight: 550.1216 | logP: 3.1239 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 83.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 112.25 | 10.23 | Vinyl Carbonyl |  |
Binding Affinity |
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