Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM294718
Substrate
n/a
Meas. Tech.
Anti-HIV Activity MT4 Assay
IC50
3.00±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:
BDBM294718
Synonyms:
US10112899, Example 195
Type:
Small organic molecule
Emp. Form.:
C34H37F2NO6
Mol. Mass.:
593.6575
SMILES:
COc1c(F)cccc1C(=O)N1Cc2c(C1)c(C)c(-c1cc(F)c3OCCCc3c1C)c([C@H](OC(C)(C)C)C(O)=O)c2C |r,wD:32.36,(-3.98,-8.51,;-3.21,-7.17,;-3.98,-5.84,;-5.52,-5.84,;-6.29,-7.17,;-6.29,-4.51,;-5.52,-3.17,;-3.98,-3.17,;-3.21,-4.51,;-1.67,-4.51,;-.9,-5.84,;-.9,-3.17,;.63,-3.01,;.95,-1.5,;-.38,-.73,;-1.52,-1.76,;-.38,.81,;-1.71,1.58,;.95,1.58,;.95,3.12,;2.29,3.89,;2.29,5.43,;3.62,6.2,;.95,6.2,;.95,7.74,;-.38,8.51,;-1.71,7.74,;-1.71,6.2,;-.38,5.43,;-.38,3.89,;-1.71,3.12,;2.29,.81,;3.62,1.58,;3.62,3.12,;4.95,3.89,;4.95,5.43,;6.29,3.12,;6.29,4.66,;4.95,.81,;6.29,1.58,;4.95,-.73,;2.29,-.73,;3.62,-1.5,)|
Structure:
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