Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM294692
Substrate
n/a
Meas. Tech.
Anti-HIV Activity MT4 Assay
IC50
2.00±n/a nM
Citation
 Johns, BA; Velthuisen, EJ; Weatherhead, JG; Suwandi, L; Temelkoff, D Isoindoline derivatives for use in the treatment of a viral infection US Patent  US10112899 Publication Date 10/30/2018 
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:
BDBM294692
Synonyms:
US10112899, Example 170
Type:
Small organic molecule
Emp. Form.:
C33H34F3NO5
Mol. Mass.:
581.622
SMILES:
Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)c1cc(F)cc(F)c1 |r,wD:23.27,(3.62,-2.17,;2.29,-1.4,;.95,-2.17,;.63,-3.68,;-.9,-3.84,;-1.52,-2.43,;-.38,-1.4,;-.38,.14,;-1.71,.91,;.95,.91,;.95,2.45,;2.29,3.22,;2.29,4.76,;3.62,5.53,;.95,5.53,;.95,7.07,;-.38,7.84,;-1.71,7.07,;-1.71,5.53,;-.38,4.76,;-.38,3.22,;-1.71,2.45,;2.29,.14,;3.62,.91,;3.62,2.45,;4.95,3.22,;4.95,4.76,;6.29,2.45,;6.29,3.99,;4.95,.14,;6.29,.91,;4.95,-1.4,;-1.67,-5.17,;-.9,-6.51,;-3.21,-5.17,;-3.98,-3.84,;-5.52,-3.84,;-6.29,-2.5,;-6.29,-5.17,;-5.52,-6.51,;-6.29,-7.84,;-3.98,-6.51,)|
Structure:
Search PDB for entries with ligand similarity: