Ligand |
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| Ligand Name: MS453 | ||
| Canonical SMILES: COc1cc2nc(nc(NCCCNC(=O)C=C)c2cc1OC)N1CCCC1 | ||
| Standard InChI: InChI=1S/C20H27N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h4,12-13H,1,5-11H2,2-3H3,(H,21,26)(H,22,23,24) | ||
| HET Code: 7BY | PubChem: 129896910 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H27N5O3 | Mol. Weight: 385.2114 | logP: 2.3514 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 9 | TPSA: 88.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 311 | A | 60.34 | - | Vinyl Carbonyl |  |
Binding Affinity |
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