Covpdb









Ligand
Ligand Name:   JLJ686
Ligand Type:   non-polymer
Ligand ID:   COVPDB440 PubChem:   129626292
Synonym(s):  
  •   chembl4553027
  • 2-chloro-n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-n-methylacetamide
  • bdbm50505277
  • 2-chloro-n-[6-cyano-3-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-4-methyl-1-naphthyl]-n-methyl-acetamide
  • 9k7
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4553027
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)
Molecular Formula:   C27H23ClN4O5 Mol. Weight:   518.1357 logP:   3.9428
HBD:   1 HBA:   7
#Rotatable Bonds:   8 TPSA:   117.42

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Gag-Pol polyprotein P03366 (POL_HV1B1) Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1) 5VQX 9HY IC50 : 480 nM PDBBind SHOW
Gag-Pol polyprotein P03366 (POL_HV1B1) Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1) 5VQZ 9HY IC50 : 410 nM PDBBind SHOW