Ligand |
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| Ligand Name: ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCC3CCC3 | ||
| Standard InChI: InChI=1S/C27H36N4O6/c1-2-37-23(32)12-11-21(16-20-13-14-28-24(20)33)30-25(34)22(15-18-7-4-3-5-8-18)31-27(36)26(35)29-17-19-9-6-10-19/h3-5,7-8,11-12,19-22H,2,6,9-10,13-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/b12-11+/t20-,21+,22-/m0/s1 | ||
| HET Code: 5EX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H36N4O6 | Mol. Weight: 512.2635 | logP: 0.7605 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 142.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 20.21 | 14.88 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 840 nM |