Ligand |
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| Ligand Name: OL-135 | ||
| Canonical SMILES: BrCc1ccc(nc1)-c2cnc(o2)C(=O)CCCCCCc3ccccc3 | ||
| Standard InChI: InChI=1S/C22H23BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16H,1-2,4,7-8,11,14H2 | ||
| HET Code: BR1 | PubChem: 71665477 | |
| DrugBank: - | ChEMBL: CHEMBL3125304 | |
| Molecular Formula: C22H23BrN2O2 | Mol. Weight: 426.0943 | logP: 6.0074 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 55.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | CYS 269 | A | 19.5 | 13.32 | Alkyl Halide |  |
| Composite Reaction | SER 241 | A | 11.04 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 12 nM |