Ligand |
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| Ligand Name: phenylmethyl N-[(2S)-4-methyl-1-[[(3R)-1-[(2S)-4-methyl-2-phenylmethoxycarbonylamino-pentanoyl]-4-oxo-pyrrolidin-3-yl]amino]-1-oxo-pentan-2-yl]carbamate | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1 | ||
| HET Code: PCM | PubChem: 5289122 | |
| DrugBank: DB03405 | ChEMBL: CHEMBL1235179 | |
| Molecular Formula: C32H42N4O7 | Mol. Weight: 594.30536 | logP: 3.5647 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 143.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 17.32 | 13.97 | Ketone |  |
Binding Affinity |
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