Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetIntegrase
LigandBDBM50527154
Substrate/Competitorn/a
Meas. Tech.ChEMBL_1902393 (CHEMBL4404615)
Ki 90±n/a nM
Citation Li, GMeanwell, NAKrystal, MRLangley, DRNaidu, BNSivaprakasam, PLewis, HKish, KKhan, JANg, ATrainor, GLCianci, CDicker, IBWalker, MALin, ZProtack, TDiscotto, LJenkins, SGerritz, SWPendri, A Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J Med Chem63:2620-2637 (2020) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Integrase
Name:Integrase
Synonyms:pol
Type:PROTEIN
Mol. Mass.:32203.43
Organism:Human immunodeficiency virus 1
Description:ChEMBL_106649
Residue:288
Sequence:
FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGI
WQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSN
FTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAV
FIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAK
LLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50527154
n/a
NameBDBM50527154
Synonyms:CHEMBL4454255
TypeSmall organic molecule
Emp. Form.C29H30FN3O4
Mol. Mass.503.5646
SMILESCc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccccc1 |r,wD:22.26,(14.1,-46.79,;12.76,-46.03,;11.43,-46.8,;10.09,-46.03,;8.63,-46.5,;7.72,-45.25,;8.63,-44.02,;10.09,-44.49,;11.42,-43.71,;11.41,-42.18,;12.75,-41.41,;12.74,-39.87,;14.07,-39.09,;11.4,-39.11,;11.39,-37.57,;10.05,-36.8,;8.72,-37.58,;8.72,-39.13,;10.07,-39.89,;10.08,-41.42,;8.75,-42.2,;12.76,-44.48,;14.09,-43.7,;14.08,-42.16,;15.41,-41.39,;15.41,-39.85,;16.75,-42.15,;16.74,-40.6,;15.43,-44.47,;16.76,-43.69,;15.43,-46.01,;6.18,-45.26,;5.42,-43.92,;3.88,-43.92,;3.1,-45.25,;3.88,-46.59,;5.42,-46.59,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: