Ligand |
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| Ligand Name: N-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-[(7-methoxy-4-quinolyl)oxy]-2-pyridyl]acetamide | ||
| Canonical SMILES: COc(cc1)cc(c12)nccc2Oc3cnc(c(c3)OC)CC(=O)Nc(cc4)cc(c45)C(C)(C)OC(=N5)C#CC | ||
| Standard InChI: InChI=1S/C31H28N4O5/c1-6-7-30-35-24-11-8-19(14-23(24)31(2,3)40-30)34-29(36)17-26-28(38-5)16-21(18-33-26)39-27-12-13-32-25-15-20(37-4)9-10-22(25)27/h8-16,18H,17H2,1-5H3,(H,34,36) | ||
| HET Code: O2H | PubChem: 146037624 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H28N4O5 | Mol. Weight: 536.206 | logP: 5.9391 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 104.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 788 | A | 16.93 | 12.6 | Alkyne |  |
Binding Affinity |
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