Covpdb









Ligand
Ligand Name:   JLJ684
Ligand Type:   non-polymer
Ligand ID:   COVPDB442 PubChem:   129626290
Synonym(s):  
  •   chembl4578515
  • n-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-n-methylprop-2-enamide
  • bdbm50505278
  • 9kg
  • n-[6-cyano-3-[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-4-methyl-1-naphthyl]-n-methyl-prop-2-enamide
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4578515
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)
Molecular Formula:   C28H24N4O5 Mol. Weight:   496.17468 logP:   3.89
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) 5VQY 9J1 IC50 : 510 nM PDBBind SHOW