Ligand |
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| Ligand Name: WRR-112 | ||
| Canonical SMILES: CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C19H26N2O5/c1-12(2)10-11-20-17(22)14(9-8-13-6-4-3-5-7-13)21-18(23)15-16(26-15)19(24)25/h3-7,12,14-16H,8-11H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15-,16-/m0/s1 | ||
| HET Code: RL2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H26N2O5 | Mol. Weight: 362.18417 | logP: 1.1183 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 108.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 25 | A | 20.47 | 14.4 | Epoxide |  |
Binding Affinity |
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