Ligand |
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| Ligand Name: URB597 | ||
| Canonical SMILES: NC(=O)c1cccc(c1)-c2cc(ccc2)OC(=O)NC3CCCCC3 | ||
| Standard InChI: InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24) | ||
| HET Code: OHO | PubChem: 1383884 | |
| DrugBank: - | ChEMBL: CHEMBL184238 | |
| Molecular Formula: C20H22N2O3 | Mol. Weight: 338.16306 | logP: 3.8736 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 81.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 241 | A | 8.81 | - | Carbamate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 4.6 nM |