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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'chemokine (C-X-C motif) receptor 3' and Ligand = 'BDBM50399980'   
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
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50399980
PNG
(CHEMBL2181467)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1
UniProtKB/SwissProt

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39.8n/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
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50399980
PNG
(CHEMBL2181467)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1
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n/an/an/an/a 631n/an/an/an/a



Friedrich Alexander University

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay


J Med Chem 59: 2222-43 (2016)


BindingDB Entry DOI: 10.7270/Q2T72KBR
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50399980
PNG
(CHEMBL2181467)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1
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n/an/an/an/a 631n/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Agonist activity at CXCR3 expressed in HEK293 cells by [35S]GTPgamma binding assay


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
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50399980
PNG
(CHEMBL2181467)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



Friedrich Alexander University

Curated by ChEMBL


Assay Description
Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment...


J Med Chem 59: 2222-43 (2016)


BindingDB Entry DOI: 10.7270/Q2T72KBR
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50399980
PNG
(CHEMBL2181467)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C40H44N4O4/c41-25-13-12-22-35(39(47)42-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30)43-40(48)36-26-32-20-10-11-21-33(32)28-44(36)38(46)24-23-37(45)31-18-8-3-9-19-31/h1-11,14-21,34-36H,12-13,22-28,41H2,(H,42,47)(H,43,48)/t35-,36-/m0/s1
UniProtKB/SwissProt

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n/an/an/an/a 1.29E+3n/an/an/an/a



Friedrich Alexander University

Curated by ChEMBL


Assay Description
Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment...


J Med Chem 59: 2222-43 (2016)


BindingDB Entry DOI: 10.7270/Q2T72KBR
More data for this
Ligand-Target Pair