Ligand |
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| Ligand Name: JLJ684 | ||
| Canonical SMILES: N#Cc(c1)ccc(c12)c(N(C)C(=O)C=C)cc(c2C)Oc3c(cccc3)OCCn4ccc(=O)[nH]c4=O | ||
| Standard InChI: InChI=1S/C28H24N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h4-12,15-16H,1,13-14H2,2-3H3,(H,30,33,35) | ||
| HET Code: 9J1 | PubChem: 129626290 | |
| DrugBank: - | ChEMBL: CHEMBL4578515 | |
| Molecular Formula: C28H24N4O5 | Mol. Weight: 496.17468 | logP: 3.89 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 117.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 181 | A | 46.44 | 13.36 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 510 nM |