Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50559797
Substrate
n/a
Meas. Tech.
ChEMBL_2070418 (CHEMBL4725952)
Ki
8.0±n/a nM
Citation
 Patel, M; Naidu, BN; Dicker, I; Higley, H; Lin, Z; Terry, B; Protack, T; Krystal, M; Jenkins, S; Parker, D; Panja, C; Rampulla, R; Mathur, A; Meanwell, NA; Walker, MA Design, synthesis and SAR study of bridged tricyclic pyrimidinone carboxamides as HIV-1 integrase inhibitors. Bioorg Med Chem 28:0 (2020) [PubMed]  Article 
Target
Name:
Integrase
Synonyms:
Integrase | int
Type:
PROTEIN
Mol. Mass.:
32028.36
Organism:
Human immunodeficiency virus 1
Description:
ChEMBL_118431
Residue:
286
Sequence:
FLDGIDKAQEDHEKYHSNWRAMASDFNMPPIAKEIVASCDKCQQKGEAIHGQVDCSPGIWQLDCTHLEGKIILVAVHVASGYIEAEVIPAETGQETAYFILKLAGRWPVKRIHTDNGSNFTSAAVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKLQNFRVYFRDSRDPLWKGPAKLLWKGEGAVVIQDKSDIKVVPRRKAKIIRYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM50559797
Synonyms:
CHEMBL4786078
Type:
Small organic molecule
Emp. Form.:
C24H28FN5O5
Mol. Mass.:
485.508
SMILES:
CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)c(C)c2)c(O)c1=O |(11.1,-26.94,;12.4,-26.12,;12.34,-24.58,;13.76,-26.83,;13.83,-28.37,;15.07,-26.01,;15,-24.47,;16.43,-26.72,;17.73,-25.9,;18.79,-27.04,;20.33,-26.91,;21.21,-25.64,;19.57,-26.13,;18.81,-24.8,;20.74,-24.16,;19.3,-23.6,;17.96,-24.37,;16.64,-23.61,;16.64,-22.07,;15.3,-21.31,;15.29,-19.77,;13.97,-22.08,;12.63,-21.31,;11.3,-22.09,;11.31,-23.62,;9.98,-24.39,;8.64,-23.63,;7.31,-24.4,;8.64,-22.09,;7.3,-21.32,;9.97,-21.31,;17.96,-21.29,;17.96,-19.75,;19.29,-22.07,;20.63,-21.31,)|
Structure:
Search PDB for entries with ligand similarity: