Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50527155
Substrate
n/a
Meas. Tech.
ChEMBL_1902393 (CHEMBL4404615)
Ki
>53000±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:
BDBM50527155
Synonyms:
CHEMBL4439901
Type:
Small organic molecule
Emp. Form.:
C29H30FN3O4
Mol. Mass.:
503.5646
SMILES:
Cc1nc2cc(nn2c(-c2cc(F)c3OCCCc3c2C)c1[C@@H](OC(C)(C)C)C(O)=O)-c1ccccc1 |r,wU:22.26,(31.63,-47.08,;30.29,-46.31,;28.96,-47.08,;27.62,-46.31,;26.16,-46.79,;25.26,-45.54,;26.16,-44.3,;27.62,-44.77,;28.95,-44,;28.94,-42.47,;30.28,-41.69,;30.27,-40.15,;31.6,-39.37,;28.93,-39.4,;28.92,-37.86,;27.58,-37.08,;26.25,-37.87,;26.25,-39.42,;27.6,-40.17,;27.61,-41.71,;26.28,-42.49,;30.29,-44.76,;31.62,-43.99,;31.61,-42.45,;32.94,-41.67,;32.94,-40.13,;34.28,-42.44,;34.27,-40.89,;32.96,-44.75,;34.29,-43.98,;32.96,-46.29,;23.71,-45.55,;22.95,-44.21,;21.41,-44.21,;20.64,-45.54,;21.41,-46.88,;22.95,-46.88,)|
Structure:
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