Ligand |
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| Ligand Name: PF868554 | ||
| Canonical SMILES: CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)\C=C\C(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C35H39N3O7/c1-2-12-28(19-21-31(39)27-17-10-5-11-18-27)36-34(43)30(23-25-13-6-3-7-14-25)37-33(42)29(20-22-32(40)41)38-35(44)45-24-26-15-8-4-9-16-26/h3-11,13-19,21,28-30H,2,12,20,22-24H2,1H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/b21-19+/t28-,29-,30-/m0/s1 | ||
| HET Code: AG6 | PubChem: 49866619 | |
| DrugBank: - | ChEMBL: CHEMBL1230869 | |
| Molecular Formula: C35H39N3O7 | Mol. Weight: 613.2788 | logP: 4.5977 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 17 | TPSA: 150.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 14 | A | 103.77 | 10.53 | Vinyl Carbonyl |  |
Binding Affinity |
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