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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 491.0
BDBM50374822

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

Found 2 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))
BDBM50374822
PNG
(CHEMBL257452)
Show SMILES OC1(CCN(CCCNS(=O)(=O)c2ccccc2-c2cccs2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H27ClN2O3S2/c25-20-10-8-19(9-11-20)24(28)12-16-27(17-13-24)15-4-14-26-32(29,30)23-7-2-1-5-21(23)22-6-3-18-31-22/h1-3,5-11,18,26,28H,4,12-17H2
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP-1-alpha-stimulated intracellular calcium level by FLIPR assa...


Bioorg Med Chem Lett 18: 2215-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.068
BindingDB Entry DOI: 10.7270/Q21C1XQP
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50374822
PNG
(CHEMBL257452)
Show SMILES OC1(CCN(CCCNS(=O)(=O)c2ccccc2-c2cccs2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H27ClN2O3S2/c25-20-10-8-19(9-11-20)24(28)12-16-27(17-13-24)15-4-14-26-32(29,30)23-7-2-1-5-21(23)22-6-3-18-31-22/h1-3,5-11,18,26,28H,4,12-17H2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Tanabe Research Laboratories USA, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1-alpha from human CCR1 receptor expressed in THP1 cells


Bioorg Med Chem Lett 18: 2215-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.09.068
BindingDB Entry DOI: 10.7270/Q21C1XQP
More data for this
Ligand-Target Pair