Ligand |
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| Ligand Name: Z4439011588 | ||
| Canonical SMILES: CCc1cccc(C)c1NC(=O)[C@@H](c2cccnc2)N(C(=O)C=C)c3ccc(nc3)C(C)C | ||
| Standard InChI: InChI=1S/C27H30N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h7-18,26H,2,6H2,1,3-5H3,(H,30,33)/t26-/m1/s1 | ||
| HET Code: UHY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H30N4O2 | Mol. Weight: 442.23688 | logP: 5.36982 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 8 | TPSA: 75.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 23.55 | 13.86 | Vinyl Carbonyl |  |
Binding Affinity |
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