Ligand |
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| Ligand Name: 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)CN2C[C@H](C(=O)C2)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccncc3 | ||
| Standard InChI: InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27+/m0/s1 | ||
| HET Code: INP | PubChem: 5288640 | |
| DrugBank: - | ChEMBL: CHEMBL1233623 | |
| Molecular Formula: C31H43N5O6 | Mol. Weight: 581.32135 | logP: 3.4331 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 14 | TPSA: 138.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 18.63 | 12.68 | Ketone |  |
Binding Affinity |
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