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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 495.6
BDBM50337608

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 2


(Homo sapiens (Human))
BDBM50337608
PNG
(CHEMBL1683063 | cis-((1S,3R)-3-(3-ethyl-tetrahydro...)
Show SMILES CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H40F3N3O2/c1-4-20-18-35-15-9-24(20)31-22-8-10-26(17-22,19(2)3)25(34)33-13-11-32(12-14-33)23-7-5-6-21(16-23)27(28,29)30/h5-7,16,19-20,22,24,31H,4,8-15,17-18H2,1-3H3/t20-,22-,24+,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337608
PNG
(CHEMBL1683063 | cis-((1S,3R)-3-(3-ethyl-tetrahydro...)
Show SMILES CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H40F3N3O2/c1-4-20-18-35-15-9-24(20)31-22-8-10-26(17-22,19(2)3)25(34)33-13-11-32(12-14-33)23-7-5-6-21(16-23)27(28,29)30/h5-7,16,19-20,22,24,31H,4,8-15,17-18H2,1-3H3/t20-,22-,24+,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counting


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50337608
PNG
(CHEMBL1683063 | cis-((1S,3R)-3-(3-ethyl-tetrahydro...)
Show SMILES CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H40F3N3O2/c1-4-20-18-35-15-9-24(20)31-22-8-10-26(17-22,19(2)3)25(34)33-13-11-32(12-14-33)23-7-5-6-21(16-23)27(28,29)30/h5-7,16,19-20,22,24,31H,4,8-15,17-18H2,1-3H3/t20-,22-,24+,26+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of labeled MIP-1beta from human CCR5 receptor


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair