Brief Information of the Compound and Protein
Compound Name
 Compound Info 
4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1S,5S)-3-(3-isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-phenyl-propyl}-amide
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 PubChem ID
SID: 16284914
Canonical SMILES
CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
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Compound Formula C29H41F2N5O
Compound Structure
Protein Name
 Protein Info 
C-C chemokine receptor type 5
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
>
Peptide receptor (family A GPCR)
>
Chemokine receptor
>
CC chemokine receptor
Uniprot ID
P51681
Gene Name
CCR5
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
IC50 = 1.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 13.1 nM
   TI
   LI
   LO
   TS
3
IC50 = 25.43 nM
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  5
1
IC50 = 0.37 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.43 nM
   TI
   LI
   LO
   TS
3
IC50 = 1.3 nM
   TI
   LI
   LO
   TS
4
IC50 = 1.6 nM
   TI
   LI
   LO
   TS
5
IC50 = 8 nM
   TI
   LI
   LO
   TS
CL001027 HeLa-P4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.2 nM
   TI
   LI
   LO
   TS
CL000116 MOLT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
2 IC50 = 14 nM
3 Kd = 25 nM