Ligand |
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| Ligand Name: (2E)-3-[4-(dimethylamino)phenyl]-N-[(1S)-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-phenylethyl]prop-2-enamide | ||
| Canonical SMILES: CN(C)c1ccc(cc1)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O | ||
| Standard InChI: InChI=1S/C27H32N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,18,21-22,24H,14-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1 | ||
| HET Code: GHV | PubChem: 44578236 | |
| DrugBank: - | ChEMBL: CHEMBL515638 | |
| Molecular Formula: C27H32N4O4 | Mol. Weight: 476.24237 | logP: 1.7032 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 107.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 147 | A | 15.28 | 14.67 | Aldehyde |  |
Binding Affinity |
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