Ligand |
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| Ligand Name: N-[3-(1-{[4-(5-methyl-6-oxo-3-phenyl-1,6-dihydropyrazin-2-yl)phenyl]methyl}piperidin-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]prop-2-enamide | ||
| Canonical SMILES: Cc1nc(-c2ccccc2)c([nH]c1=O)-c1ccc(CN2CCC(CC2)n2c3cc(NC(=O)C=C)ccc3[nH]c2=O)cc1 | ||
| Standard InChI: InChI=1S/C33H32N6O3/c1-3-29(40)35-25-13-14-27-28(19-25)39(33(42)36-27)26-15-17-38(18-16-26)20-22-9-11-24(12-10-22)31-30(23-7-5-4-6-8-23)34-21(2)32(41)37-31/h3-14,19,26H,1,15-18,20H2,2H3,(H,35,40)(H,36,42)(H,37,41) | ||
| HET Code: L1Z | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H32N6O3 | Mol. Weight: 560.2536 | logP: 5.01692 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 115.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 310 | A | 36.2 | 11.22 | Vinyl Carbonyl |  |
Binding Affinity |
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