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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 605.5
BDBM50310502
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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))
BDBM50310502
PNG
((R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyri...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
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UniProtKB/SwissProt

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CHEMBL
MCE
PC cid
PC sid
UniChem

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Article
PubMed
10n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells


J Med Chem 55: 10572-83 (2012)


Article DOI: 10.1021/jm301240t
BindingDB Entry DOI: 10.7270/Q27P90J8
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50310502
PNG
((R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyri...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
MCE
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting


Bioorg Med Chem Lett 19: 5114-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.032
BindingDB Entry DOI: 10.7270/Q2FX79KZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50310502
PNG
((R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyri...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents


Similars

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



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma


Bioorg Med Chem Lett 19: 5114-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.032
BindingDB Entry DOI: 10.7270/Q2FX79KZ
More data for this
Ligand-Target Pair