Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetIntegrase
LigandBDBM294695
Substrate/Competitorn/a
Meas. Tech.Anti-HIV Activity MT4 Assay
IC50 3.00±n/a nM
Citation Johns, BAVelthuisen, EJWeatherhead, JGSuwandi, LTemelkoff, D Isoindoline derivatives for use in the treatment of a viral infection US Patent US10112899 Publication Date 10/30/2018
More Info.:Get all data from this article,  Assay Method
 
Integrase
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:
FLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGI
WQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSN
FTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAV
FIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPLWKGPAK
LLWKGEGAVVIQDNSDIKVVPRRKVKIIRDYGKQMAGDDCVASRQDED
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM294695
n/a
NameBDBM294695
Synonyms:US10112899, Example 173
TypeSmall organic molecule
Emp. Form.C33H33F4NO5
Mol. Mass.599.6124
SMILESCc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cc(F)c(F)c(F)c1 |r,wD:23.27,(4.39,-2.17,;3.06,-1.4,;1.72,-2.17,;1.4,-3.68,;-.13,-3.84,;-.75,-2.43,;.39,-1.4,;.39,.14,;-.94,.91,;1.72,.91,;1.72,2.45,;3.06,3.22,;3.06,4.76,;4.39,5.53,;1.72,5.53,;1.72,7.07,;.39,7.84,;-.94,7.07,;-.94,5.53,;.39,4.76,;.39,3.22,;-.94,2.45,;3.06,.14,;4.39,.91,;4.39,2.45,;5.72,3.22,;5.72,4.76,;7.06,2.45,;7.06,3.99,;5.72,.14,;7.06,.91,;5.72,-1.4,;-.9,-5.17,;-.13,-6.51,;-2.44,-5.17,;-3.21,-3.84,;-4.75,-3.84,;-5.52,-2.5,;-5.52,-5.17,;-7.06,-5.17,;-4.75,-6.51,;-5.52,-7.84,;-3.21,-6.51,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: