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BDBM50227871 1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea::CHEMBL403740

SMILES: CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2

InChI Key: InChIKey=UUIZLNSNFOSYKR-UHFFFAOYSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50227871   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50227871
PNG
(1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...)
Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3|
Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
120n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50227871
PNG
(1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...)
Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3|
Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
650n/an/an/an/an/an/an/an/a



UCB Inflammation Discovery

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR3


Bioorg Med Chem Lett 18: 147-51 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.109
BindingDB Entry DOI: 10.7270/Q2MC8ZRG
More data for this
Ligand-Target Pair