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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 449.0
BDBM50413578

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-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50413578
PNG
(CHEMBL470436)
Show SMILES CCOC(=O)C1CN(Cc2ccc(Cl)cc2F)CCC1NC1C2CC3CC(C2)CC1C3 |TLB:27:26:30:23.22.21,27:22:25.26.28:30,THB:21:22:25:28.29.30,21:29:25:23.27.22,20:21:25.26.28:30,(30.42,-6.44,;31.78,-7.17,;31.83,-8.71,;33.18,-9.43,;34.49,-8.62,;33.23,-10.97,;34.59,-11.71,;34.63,-13.25,;35.99,-13.99,;36.03,-15.52,;37.37,-16.25,;37.42,-17.78,;36.1,-18.6,;36.15,-20.13,;34.75,-17.86,;34.71,-16.32,;33.36,-15.58,;33.32,-14.06,;31.97,-13.33,;31.93,-11.79,;30.57,-11.06,;29.26,-11.87,;29.28,-13.4,;27.89,-13.77,;26.55,-13.3,;25.38,-14.6,;26.87,-14.15,;28.29,-14.69,;26.84,-12.57,;27.86,-11.32,;26.52,-11.82,)|
Show InChI InChI=1S/C25H34ClFN2O2/c1-2-31-25(30)21-14-29(13-17-3-4-20(26)12-22(17)27)6-5-23(21)28-24-18-8-15-7-16(10-18)11-19(24)9-15/h3-4,12,15-16,18-19,21,23-24,28H,2,5-11,13-14H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.01E+3n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells


Bioorg Med Chem Lett 19: 2252-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.093
BindingDB Entry DOI: 10.7270/Q2DJ5GW6
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50413578
PNG
(CHEMBL470436)
Show SMILES CCOC(=O)C1CN(Cc2ccc(Cl)cc2F)CCC1NC1C2CC3CC(C2)CC1C3 |TLB:27:26:30:23.22.21,27:22:25.26.28:30,THB:21:22:25:28.29.30,21:29:25:23.27.22,20:21:25.26.28:30,(30.42,-6.44,;31.78,-7.17,;31.83,-8.71,;33.18,-9.43,;34.49,-8.62,;33.23,-10.97,;34.59,-11.71,;34.63,-13.25,;35.99,-13.99,;36.03,-15.52,;37.37,-16.25,;37.42,-17.78,;36.1,-18.6,;36.15,-20.13,;34.75,-17.86,;34.71,-16.32,;33.36,-15.58,;33.32,-14.06,;31.97,-13.33,;31.93,-11.79,;30.57,-11.06,;29.26,-11.87,;29.28,-13.4,;27.89,-13.77,;26.55,-13.3,;25.38,-14.6,;26.87,-14.15,;28.29,-14.69,;26.84,-12.57,;27.86,-11.32,;26.52,-11.82,)|
Show InChI InChI=1S/C25H34ClFN2O2/c1-2-31-25(30)21-14-29(13-17-3-4-20(26)12-22(17)27)6-5-23(21)28-24-18-8-15-7-16(10-18)11-19(24)9-15/h3-4,12,15-16,18-19,21,23-24,28H,2,5-11,13-14H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
5.01E+3n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells


Bioorg Med Chem Lett 19: 2252-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.093
BindingDB Entry DOI: 10.7270/Q2DJ5GW6
More data for this
Ligand-Target Pair