Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50029206
Substrate
n/a
Meas. Tech.
ChEMBL_88769 (CHEMBL857173)
IC50
100000±n/a nM
Citation
 Buolamwini, JK; Assefa, H CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site. J Med Chem 45:841-52 (2002) [PubMed]  Article 
Target
Name:
Integrase
Synonyms:
Human immunodeficiency virus type 1 integrase
Type:
PROTEIN
Mol. Mass.:
32231.48
Organism:
Human immunodeficiency virus 1
Description:
ChEMBL_90865
Residue:
288
Sequence:
FLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKVKIIRDYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM50029206
Synonyms:
(E)-3-(3,4-Dimethoxy-phenyl)-acrylic acid phenethyl ester | 3-(3,4-Dimethoxy-phenyl)-acrylic acid phenethyl ester | CHEMBL133642
Type:
Small organic molecule
Emp. Form.:
C19H20O4
Mol. Mass.:
312.3597
SMILES:
COc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1OC
Structure:
Search PDB for entries with ligand similarity: