Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50559796
Substrate
n/a
Meas. Tech.
ChEMBL_2070418 (CHEMBL4725952)
Ki
17±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:
BDBM50559796
Synonyms:
CHEMBL4779601
Type:
Small organic molecule
Emp. Form.:
C23H26FN5O5
Mol. Mass.:
471.4814
SMILES:
CN(C)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O |(8.88,-35.92,;8.94,-37.46,;7.64,-38.28,;10.3,-38.18,;10.37,-39.71,;11.61,-37.35,;11.54,-35.81,;12.97,-38.07,;14.27,-37.24,;15.33,-38.38,;16.87,-38.26,;17.75,-36.98,;16.12,-37.47,;15.67,-36.2,;17.28,-35.51,;15.84,-34.94,;14.5,-35.71,;13.18,-34.95,;13.18,-33.41,;11.84,-32.65,;11.83,-31.11,;10.51,-33.42,;9.17,-32.65,;7.84,-33.43,;6.51,-32.66,;5.18,-33.43,;5.18,-34.97,;3.85,-35.75,;6.52,-35.74,;7.85,-34.96,;14.5,-32.64,;14.5,-31.1,;15.83,-33.41,;17.17,-32.65,)|
Structure:
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