Ligand |
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| Ligand Name: Z-Phe-Tyr (OBut)-COCHO | ||
| Canonical SMILES: CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)C=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C31H34N2O6/c1-31(2,3)39-25-16-14-23(15-17-25)18-26(28(35)20-34)32-29(36)27(19-22-10-6-4-7-11-22)33-30(37)38-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1 | ||
| HET Code: I0Y | PubChem: 11663725 | |
| DrugBank: - | ChEMBL: CHEMBL1233485 | |
| Molecular Formula: C31H34N2O6 | Mol. Weight: 530.2417 | logP: 4.1969 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 110.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 26 | A | 17.55 | 13.34 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.6 nM |