Ligand |
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| Ligand Name: Z-Phe-Tyr(t-Bu)-diazomethylketone | ||
| Canonical SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)C=[N+]=[N-])NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C31H34N4O5/c1-31(2,3)40-25-16-14-23(15-17-25)18-26(28(36)20-33-32)34-29(37)27(19-22-10-6-4-7-11-22)35-30(38)39-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1 | ||
| HET Code: I0X | PubChem: 101235863 | |
| DrugBank: - | ChEMBL: CHEMBL1233484 | |
| Molecular Formula: C31H34N4O5 | Mol. Weight: 542.2529 | logP: 4.2986 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 12 | TPSA: 130.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 26 | A | 17.92 | 13.67 | Diazomethyl Carbonyl |  |
Binding Affinity |
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