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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 471.8
BDBM50416302

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50416302
PNG
(CHEMBL1171586)
Show SMILES OC(=O)c1ccccc1Oc1ccc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C20H13ClF3NO5S/c21-13-6-8-14(9-7-13)31(28,29)25-16-11-12(20(22,23)24)5-10-18(16)30-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27)
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PC sid
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Article
PubMed
501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 assessed as inhibition of MIP-1-alpha-induced [35S]-GTPgammaS binding after 3 to 4 hrs


Bioorg Med Chem Lett 20: 3961-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.142
BindingDB Entry DOI: 10.7270/Q2B56KZ9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50416302
PNG
(CHEMBL1171586)
Show SMILES OC(=O)c1ccccc1Oc1ccc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C20H13ClF3NO5S/c21-13-6-8-14(9-7-13)31(28,29)25-16-11-12(20(22,23)24)5-10-18(16)30-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs


Bioorg Med Chem Lett 20: 3961-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.142
BindingDB Entry DOI: 10.7270/Q2B56KZ9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Mus musculus)
BDBM50416302
PNG
(CHEMBL1171586)
Show SMILES OC(=O)c1ccccc1Oc1ccc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C20H13ClF3NO5S/c21-13-6-8-14(9-7-13)31(28,29)25-16-11-12(20(22,23)24)5-10-18(16)30-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.58E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CCR2


Bioorg Med Chem Lett 20: 3961-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.142
BindingDB Entry DOI: 10.7270/Q2B56KZ9
More data for this
Ligand-Target Pair