Ligand |
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| Ligand Name: 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-7-methyl-1H-indol-1-yl]-N-[1-(prop-2-enoyl)azetidin-3-yl]acetamide | ||
| Canonical SMILES: COc1cccc(c12)CN(CC2)C(=O)c3c(C4CC4)n(c(c35)c(C)cc(Cl)c5)CC(=O)NC6CN(C6)C(=O)C=C | ||
| Standard InChI: InChI=1S/C31H33ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h4-7,12-13,19,22H,1,8-11,14-17H2,2-3H3,(H,33,37) | ||
| HET Code: O5S | PubChem: 139600305 | |
| DrugBank: - | ChEMBL: CHEMBL4464335 | |
| Molecular Formula: C31H33ClN4O4 | Mol. Weight: 560.21906 | logP: 4.20062 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 83.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 99.08 | 10.32 | Vinyl Carbonyl |  |
Binding Affinity |
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