Ligand |
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| Ligand Name: Rao-IV-151 | ||
| Canonical SMILES: c1cc(Cl)ccc1-c(c(c23)c(N)ncn2)c(n3CCOC)/C=C(\C#N)C(=O)NC(C)C | ||
| Standard InChI: InChI=1S/C22H23ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,28,30)(H2,25,26,27)/b15-10+ | ||
| HET Code: 71D | PubChem: 129626280 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H23ClN6O2 | Mol. Weight: 438.1571 | logP: 3.41188 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 118.85 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 281 | A | 46.09 | 11.68 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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