Ligand |
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| Ligand Name: (6-Phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl)(5-(pyridin-2-yl)oxazol-2-yl)methanone | ||
| Canonical SMILES: c1cccnc1-c2oc(nc2)C(=O)[C@H](C3)CCc(c34)cc(cc4)Oc5ccccc5 | ||
| Standard InChI: InChI=1S/C25H20N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19H,9-10,14H2/t19-/m0/s1 | ||
| HET Code: OJ8 | PubChem: 52950980 | |
| DrugBank: - | ChEMBL: CHEMBL1765831 | |
| Molecular Formula: C25H20N2O3 | Mol. Weight: 396.1474 | logP: 5.5167 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 65.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 241 | A | 12.37 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 4.4 nM |