Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM294622
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:
BDBM294622
Synonyms:
(S)-2-(tert-butoxy)-2-((R)-2-(3,3-difluoropiperidine-1-carbonyl)-6-(8-fluoro-5-methylchroman-6-yl)-4,7-dimethylisoindolin-5-yl)acetic acid | US10112899, Example 102
Type:
Small organic molecule
Emp. Form.:
C32H39F3N2O5
Mol. Mass.:
588.6577
SMILES:
Cc1c2CN(Cc2c(C)c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCC(F)(F)C1 |r,wD:23.27,(3.9,-2.84,;2.57,-2.07,;1.24,-2.84,;.92,-4.34,;-.62,-4.51,;-1.24,-3.1,;-.1,-2.07,;-.1,-.53,;-1.43,.24,;1.24,.24,;1.24,1.78,;2.57,2.55,;2.57,4.09,;3.9,4.86,;1.24,4.86,;1.24,6.4,;-.1,7.17,;-1.43,6.4,;-1.43,4.86,;-.1,4.09,;-.1,2.55,;-1.43,1.78,;2.57,-.53,;3.9,.24,;3.9,1.78,;5.24,2.55,;6.57,1.78,;5.24,4.09,;6.57,3.32,;5.24,-.53,;6.57,.24,;5.24,-2.07,;-1.39,-5.84,;-.62,-7.17,;-2.93,-5.84,;-3.7,-7.17,;-5.24,-7.17,;-6.01,-5.84,;-5.24,-4.51,;-5.24,-2.97,;-6.57,-3.74,;-3.7,-4.51,)|
Structure:
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