Ligand |
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| Ligand Name: JLJ686 | ||
| Canonical SMILES: N#Cc(c1)ccc(c12)c(N(C)C(=O)CCl)cc(c2C)Oc3c(cccc3)OCCn4ccc(=O)[nH]c4=O | ||
| Standard InChI: InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35) | ||
| HET Code: 9HY | PubChem: 129626292 | |
| DrugBank: - | ChEMBL: CHEMBL4553027 | |
| Molecular Formula: C27H23ClN4O5 | Mol. Weight: 518.1357 | logP: 3.9428 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 117.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 181 | A | 45.95 | 13.33 | Halomethyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 480 nM |