Ligand |
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| Ligand Name: (3S)-3-[(2S)-2-[(4-methoxy-1H-indol-2-yl)formamido]-4-methylpentanamido]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate | ||
| Canonical SMILES: COc1cccc(c12)[nH]c(c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N | ||
| Standard InChI: InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1 | ||
| HET Code: V3D | PubChem: 146681158 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C32H35N5O7 | Mol. Weight: 601.25366 | logP: 2.62978 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 179.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 22.4 | 14.25 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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