Ligand |
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| Ligand Name: Z4439011584 | ||
| Canonical SMILES: CCc1cccc(C)c1NC(=O)[C@H](N(C(=O)C=C)c2cc([nH]n2)C(C)(C)C)c3cccnc3 | ||
| Standard InChI: InChI=1S/C26H31N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h8-16,24H,2,7H2,1,3-6H3,(H,28,33)(H,29,30)/t24-/m1/s1 | ||
| HET Code: UJ1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H31N5O2 | Mol. Weight: 445.24777 | logP: 4.87202 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 90.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 22.16 | 13.74 | Vinyl Carbonyl |  |
Binding Affinity |
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