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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 587.5
BDBM50229382

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))
BDBM50229382
PNG
((R)-N-(1-(3-(4-cyanophenyl)imidazo[1,2-a]pyrimidin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O3S/c1-3-41(39,40)14-13-36(24(38)16-20-7-10-23(29)22(15-20)28(30,31)32)18(2)25-26(21-8-5-19(17-33)6-9-21)37-12-4-11-34-27(37)35-25/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

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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 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50229382
PNG
((R)-N-(1-(3-(4-cyanophenyl)imidazo[1,2-a]pyrimidin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O3S/c1-3-41(39,40)14-13-36(24(38)16-20-7-10-23(29)22(15-20)28(30,31)32)18(2)25-26(21-8-5-19(17-33)6-9-21)37-12-4-11-34-27(37)35-25/h4-12,15,18H,3,13-14,16H2,1-2H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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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))
BDBM50229382
PNG
((R)-N-(1-(3-(4-cyanophenyl)imidazo[1,2-a]pyrimidin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O3S/c1-3-41(39,40)14-13-36(24(38)16-20-7-10-23(29)22(15-20)28(30,31)32)18(2)25-26(21-8-5-19(17-33)6-9-21)37-12-4-11-34-27(37)35-25/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


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Article
PubMed
n/an/a 79n/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))
BDBM50229382
PNG
((R)-N-(1-(3-(4-cyanophenyl)imidazo[1,2-a]pyrimidin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O3S/c1-3-41(39,40)14-13-36(24(38)16-20-7-10-23(29)22(15-20)28(30,31)32)18(2)25-26(21-8-5-19(17-33)6-9-21)37-12-4-11-34-27(37)35-25/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 79n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 receptor expressed in human PBMC in EDTA-anti-coagulated human plasma


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50229382
PNG
((R)-N-(1-(3-(4-cyanophenyl)imidazo[1,2-a]pyrimidin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O3S/c1-3-41(39,40)14-13-36(24(38)16-20-7-10-23(29)22(15-20)28(30,31)32)18(2)25-26(21-8-5-19(17-33)6-9-21)37-12-4-11-34-27(37)35-25/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 643n/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
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50229382
PNG
((R)-N-(1-(3-(4-cyanophenyl)imidazo[1,2-a]pyrimidin...)
Show SMILES CCS(=O)(=O)CCN([C@H](C)c1nc2ncccn2c1-c1ccc(cc1)C#N)C(=O)Cc1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O3S/c1-3-41(39,40)14-13-36(24(38)16-20-7-10-23(29)22(15-20)28(30,31)32)18(2)25-26(21-8-5-19(17-33)6-9-21)37-12-4-11-34-27(37)35-25/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 643n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 assessed as ITAC-mediated migration of human PBMC in presence of 100% human plasma


Bioorg Med Chem Lett 18: 688-93 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.060
BindingDB Entry DOI: 10.7270/Q2WQ03HW
More data for this
Ligand-Target Pair