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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 525.4
BDBM50375123

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-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50375123
PNG
(CHEMBL272558)
Show SMILES COc1ccccc1C(=O)N(C)CCCn1c2c(Cl)cccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
Show InChI InChI=1S/C27H26Cl2N4O3/c1-31(26(35)20-7-3-4-10-24(20)36-2)15-6-16-32-25-21(29)8-5-9-22(25)33(27(32)30)17-23(34)18-11-13-19(28)14-12-18/h3-5,7-14,30H,6,15-17H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in CHO cell membrane assessed as inhibition of calcium flux by FLIPR


Bioorg Med Chem Lett 18: 2414-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.049
BindingDB Entry DOI: 10.7270/Q2BP03NC
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50375123
PNG
(CHEMBL272558)
Show SMILES COc1ccccc1C(=O)N(C)CCCn1c2c(Cl)cccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
Show InChI InChI=1S/C27H26Cl2N4O3/c1-31(26(35)20-7-3-4-10-24(20)36-2)15-6-16-32-25-21(29)8-5-9-22(25)33(27(32)30)17-23(34)18-11-13-19(28)14-12-18/h3-5,7-14,30H,6,15-17H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL10 from human CXCR3 expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 2414-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.049
BindingDB Entry DOI: 10.7270/Q2BP03NC
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50375123
PNG
(CHEMBL272558)
Show SMILES COc1ccccc1C(=O)N(C)CCCn1c2c(Cl)cccc2n(CC(=O)c2ccc(Cl)cc2)c1=N
Show InChI InChI=1S/C27H26Cl2N4O3/c1-31(26(35)20-7-3-4-10-24(20)36-2)15-6-16-32-25-21(29)8-5-9-22(25)33(27(32)30)17-23(34)18-11-13-19(28)14-12-18/h3-5,7-14,30H,6,15-17H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Abbott Bioresearch Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL10 from mouse CXCR3 expressed in CHO cell membrane


Bioorg Med Chem Lett 18: 2414-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.049
BindingDB Entry DOI: 10.7270/Q2BP03NC
More data for this
Ligand-Target Pair