Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50508825
Substrate
n/a
Meas. Tech.
ChEMBL_1834387 (CHEMBL4334395)
IC50
1220±n/a nM
Citation
 Wilson, TA; Koneru, PC; Rebensburg, SV; Lindenberger, JJ; Kobe, MJ; Cockroft, NT; Adu-Ampratwum, D; Larue, RC; Kvaratskhelia, M; Fuchs, JR An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors. ACS Med Chem Lett 10:215-220 (2019) [PubMed]  Article 
Target
Name:
Integrase
Synonyms:
pol
Type:
PROTEIN
Mol. Mass.:
32203.43
Organism:
Human immunodeficiency virus 1
Description:
ChEMBL_106649
Residue:
288
Sequence:
FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM50508825
Synonyms:
CHEMBL4527313
Type:
Small organic molecule
Emp. Form.:
C33H33NO5
Mol. Mass.:
523.6188
SMILES:
CC(C)(C)OC(C(O)=O)c1c(nc(-c2ccc3OCCCc3c2)c2ccccc12)-c1ccc2OCCCc2c1
Structure:
Search PDB for entries with ligand similarity: