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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 615.5
BDBM50300912

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

Found 6 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))
BDBM50300912
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrid...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(cc1)C#N)C(=O)Cc1ccc(c(F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

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



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50300912
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrid...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(cc1)C#N)C(=O)Cc1ccc(c(F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


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



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC


Bioorg Med Chem Lett 19: 5200-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.021
BindingDB Entry DOI: 10.7270/Q2W95980
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50300912
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrid...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(cc1)C#N)C(=O)Cc1ccc(c(F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma


Bioorg Med Chem Lett 19: 5200-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.021
BindingDB Entry DOI: 10.7270/Q2W95980
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50300912
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrid...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(cc1)C#N)C(=O)Cc1ccc(c(F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50300912
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrid...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(cc1)C#N)C(=O)Cc1ccc(c(F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50300912
PNG
((R)-N-(1-(3-(4-cyanophenyl)-4-oxo-3,4-dihydropyrid...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(cc1)C#N)C(=O)Cc1ccc(c(F)c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F4N5O4S/c1-3-43(41,42)14-13-37(25(39)16-20-8-11-23(24(30)15-20)29(31,32)33)18(2)27-36-26-22(5-4-12-35-26)28(40)38(27)21-9-6-19(17-34)7-10-21/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 129n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma


Bioorg Med Chem Lett 19: 5200-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.021
BindingDB Entry DOI: 10.7270/Q2W95980
More data for this
Ligand-Target Pair