Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50527150
Substrate
n/a
Meas. Tech.
ChEMBL_1902393 (CHEMBL4404615)
Ki
3400±n/a nM
Citation
 Li, G; Meanwell, NA; Krystal, MR; Langley, DR; Naidu, BN; Sivaprakasam, P; Lewis, H; Kish, K; Khan, JA; Ng, A; Trainor, GL; Cianci, C; Dicker, IB; Walker, MA; Lin, Z; Protack, T; Discotto, L; Jenkins, S; Gerritz, SW; Pendri, A Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J Med Chem 63:2620-2637 (2020) [PubMed]  Article 
Target
Name:
Integrase
Synonyms:
pol
Type:
PROTEIN
Mol. Mass.:
32203.43
Organism:
Human immunodeficiency virus 1
Description:
ChEMBL_106649
Residue:
288
Sequence:
FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM50527150
Synonyms:
CHEMBL4541973
Type:
Small organic molecule
Emp. Form.:
C26H27N3O3
Mol. Mass.:
429.5109
SMILES:
Cc1ccccc1-c1c(C(OC(C)(C)C)C(O)=O)c(C)nc2cc(nn12)-c1ccccc1 |(28.04,-23.64,;29.36,-22.86,;29.35,-21.33,;30.69,-20.54,;32.02,-21.31,;32.03,-22.85,;30.7,-23.62,;30.71,-25.15,;32.04,-25.92,;33.37,-25.14,;33.36,-23.6,;34.7,-22.83,;34.69,-21.29,;36.03,-23.59,;36.02,-22.04,;34.71,-25.91,;36.04,-25.13,;34.71,-27.45,;32.05,-27.47,;33.38,-28.23,;30.71,-28.24,;29.37,-27.47,;27.91,-27.94,;27,-26.69,;27.91,-25.46,;29.38,-25.93,;25.46,-26.7,;24.7,-25.36,;23.16,-25.36,;22.38,-26.69,;23.16,-28.03,;24.7,-28.03,)|
Structure:
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