Reaction Details Report a problem with these data
Target
C-C chemokine receptor type 2
Ligand
BDBM50400691
Substrate
n/a
Meas. Tech.
ChEMBL_880323 (CHEMBL2216325)
IC50
68±n/a nM
Citation
 Zhang, X; Hou, C; Hufnagel, H; Singer, M; Opas, E; McKenney, S; Johnson, D; Sui, Z Discovery of a 4-Azetidinyl-1-thiazoyl-cyclohexane CCR2 Antagonist as a Development Candidate. ACS Med Chem Lett 3:1039-1044 (2012) [PubMed]  Article 
Target
Name:
C-C chemokine receptor type 2
Synonyms:
C-C chemokine receptor type 2 (CCR2) | CCR2 | CCR2_HUMAN | CMKBR2 | Chemoattractant Cytokine Receptor 2 (CCR2) | Chemokine Receptor Type 2b (CCR2b) | Monocyte chemotactic protein-1 (MCP-1)
Type:
Enzyme
Mol. Mass.:
41932.32
Organism:
Homo sapiens (Human)
Description:
P41597
Residue:
374
Sequence:
MLSTSRSRFIRNTNESGEEVTTFFDYDYGAPCHKFDVKQIGAQLLPPLYSLVFIFGFVGNMLVVLILINCKKLKCLTDIYLLNLAISDLLFLITLPLWAHSAANEWVFGNAMCKLFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVVTSVITWLVAVFASVPGIIFTKCQKEDSVYVCGPYFPRGWNNFHTIMRNILGLVLPLLIMVICYSGILKTLLRCRNEKKRHRAVRVIFTIMIVYFLFWTPYNIVILLNTFQEFFGLSNCESTSQLDQATQVTETLGMTHCCINPIIYAFVGEKFRSLFHIALGCRIAPLQKPVCGGPGVRPGKNVKVTTQGLLDGRGKGKSIGRAPEASLQDKEGA
  
Inhibitor
Name:
BDBM50400691
Synonyms:
CHEMBL2204267
Type:
Small organic molecule
Emp. Form.:
C23H27F3N4O3S2
Mol. Mass.:
528.611
SMILES:
CSc1ncc(s1)[C@]1(O)CC[C@@H](CC1)N1CC(C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:7.8,(30.14,-49.33,;30.3,-50.86,;31.71,-51.48,;33.05,-50.7,;34.2,-51.73,;33.58,-53.16,;32.04,-52.99,;34.36,-54.5,;33.58,-55.83,;35.13,-55.84,;36.67,-55.84,;37.45,-54.5,;36.67,-53.18,;35.13,-53.18,;38.99,-54.5,;40.08,-55.6,;41.16,-54.5,;40.07,-53.42,;42.7,-54.5,;43.47,-53.17,;42.7,-51.84,;45.01,-53.17,;45.78,-54.5,;47.32,-54.5,;48.1,-55.83,;48.09,-53.16,;49.63,-53.17,;50.4,-51.84,;49.63,-50.5,;48.08,-50.51,;47.32,-51.84,;47.31,-49.18,;48.07,-47.84,;45.77,-49.19,;46.53,-47.83,)|
Structure:
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