Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM294738
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:
BDBM294738
Synonyms:
(S)-2-(tert-butoxy)-2-((M)-6-(8-fluoro-5-methylchroman-6-yl)-4,7-dimethyl-2-((S)-2-methylpyrrolidine-1-carbon yl)isoindolin-5-yl)acetic acid | US10112899, Example 212
Type:
Small organic molecule
Emp. Form.:
C32H41FN2O5
Mol. Mass.:
552.6767
SMILES:
C[C@H]1CCCN1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wU:1.0,wD:29.33,(-4.16,-7.82,;-4.56,-6.33,;-5.97,-5.71,;-5.81,-4.18,;-4.3,-3.86,;-3.53,-5.19,;-1.99,-5.19,;-1.22,-6.52,;-1.22,-3.86,;.31,-3.69,;.63,-2.19,;-.7,-1.42,;-1.85,-2.45,;-.7,.12,;-2.04,.89,;.63,.89,;.63,2.43,;1.97,3.2,;1.97,4.74,;3.3,5.51,;.63,5.51,;.63,7.05,;-.7,7.82,;-2.04,7.05,;-2.04,5.51,;-.7,4.74,;-.7,3.2,;-2.04,2.43,;1.97,.12,;3.3,.89,;3.3,2.43,;4.63,3.2,;5.97,3.97,;4.63,4.74,;5.97,2.43,;4.63,.12,;5.97,.89,;4.63,-1.42,;1.97,-1.42,;3.3,-2.19,)|
Structure:
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