Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM294851
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:
BDBM294851
Synonyms:
US10112899, Example 321
Type:
Small organic molecule
Emp. Form.:
C32H42N2O5
Mol. Mass.:
534.6863
SMILES:
Cc1c2CN(Cc2c(C)c(-c2ccc3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)C(=O)N1CCCCC1 |r,wD:22.26,(2.08,-1.5,;.75,-.73,;-.59,-1.5,;-.91,-3.01,;-2.44,-3.17,;-3.06,-1.76,;-1.92,-.73,;-1.92,.81,;-3.25,1.58,;-.59,1.58,;-.59,3.12,;.75,3.89,;.75,5.43,;-.59,6.2,;-.59,7.74,;-1.92,8.51,;-3.25,7.74,;-3.25,6.2,;-1.92,5.43,;-1.92,3.89,;-3.25,3.12,;.75,.81,;2.08,1.58,;2.08,3.12,;3.41,3.89,;3.41,5.43,;4.75,3.12,;4.75,4.66,;3.41,.81,;4.75,1.58,;3.41,-.73,;-3.21,-4.51,;-4.75,-4.51,;-2.44,-5.84,;-3.21,-7.17,;-2.44,-8.51,;-.9,-8.51,;-.13,-7.17,;-.9,-5.84,)|
Structure:
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