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Target
Integrase
Ligand
BDBM50527152
Substrate
n/a
Meas. Tech.
ChEMBL_1902393 (CHEMBL4404615)
Ki
170±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:
BDBM50527152
Synonyms:
CHEMBL4573064
Type:
Small organic molecule
Emp. Form.:
C29H30FN3O4
Mol. Mass.:
503.5646
SMILES:
Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1 |(49.75,-47.2,;48.41,-46.44,;47.08,-47.21,;45.74,-46.44,;44.28,-46.91,;43.38,-45.66,;44.28,-44.43,;45.75,-44.9,;47.07,-44.12,;47.06,-42.59,;48.41,-41.82,;48.39,-40.28,;49.72,-39.5,;47.05,-39.52,;47.05,-37.98,;45.71,-37.21,;44.37,-37.99,;44.37,-39.54,;45.72,-40.3,;45.73,-41.83,;44.4,-42.61,;48.41,-44.89,;49.74,-44.11,;49.73,-42.57,;51.07,-41.8,;51.06,-40.26,;52.4,-42.56,;52.39,-41.01,;51.08,-44.88,;52.41,-44.1,;51.08,-46.42,;41.84,-45.67,;41.07,-44.33,;39.53,-44.33,;38.76,-45.66,;39.53,-47,;41.07,-47,)|
Structure:
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