Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50088347
Substrate
n/a
Meas. Tech.
ChEMBL_88616 (CHEMBL701720)
IC50
7800±n/a nM
Citation
 Carlson, HA; Masukawa, KM; Rubins, K; Bushman, FD; Jorgensen, WL; Lins, RD; Briggs, JM; McCammon, JA Developing a dynamic pharmacophore model for HIV-1 integrase. J Med Chem 43:2100-14 (2000) [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:
BDBM50088347
Synonyms:
1,4-Bis-[3-(3,4-dihydroxy-phenyl)-acryloyloxy]-3,5-dihydroxy-cyclohexanecarboxylic acid | CHEMBL67233 | cid_14446
Type:
Small organic molecule
Emp. Form.:
C25H24O12
Mol. Mass.:
516.4509
SMILES:
OC1CC(CC(O)C1OC(=O)\C=C/c1ccc(O)c(O)c1)(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O |(15.05,-16.52,;15.01,-17.81,;17.21,-17.81,;18.36,-19.35,;17.21,-20.79,;15.01,-20.79,;15.01,-22.3,;13.89,-19.35,;13.89,-20.72,;12.55,-21.55,;11.17,-20.79,;12.55,-23.21,;11.29,-23.94,;10.01,-23.12,;10.01,-21.68,;8.68,-20.98,;7.43,-21.74,;6.08,-21.04,;7.43,-23.21,;6.12,-23.98,;8.73,-23.91,;18.36,-20.91,;19.71,-21.65,;21.08,-20.95,;19.71,-23.22,;20.99,-23.87,;22.27,-22.99,;22.27,-21.34,;23.45,-20.5,;24.9,-21.25,;26.26,-20.6,;24.9,-23.05,;26.28,-23.65,;23.64,-23.68,;18.36,-17.81,;19.77,-16.98,;17.63,-16.39,)|
Structure:
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