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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.9
BDBM249581
Wt: 486.9
BDBM249582
Wt: 486.9
BDBM50200716

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

Found 5 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 motif chemokine 10


(Homo sapiens (Human))
BDBM249581
PNG
(US9447038, 9)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](CC(O)=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H31ClN2O5/c1-3-12-28(22(16-26(32)33)20-5-7-21(27)8-6-20)17-19-4-9-23(18(2)15-19)34-14-13-29-24(30)10-11-25(29)31/h4-9,15,22H,3,10-14,16-17H2,1-2H3,(H,32,33)/t22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 11n/an/an/an/an/a25



Sanofi

US Patent


Assay Description
The composition of the binding assay buffer is determined in a course of detailed optimization procedure. This resulted in a binding assay buffer con...


US Patent US9447038 (2016)


BindingDB Entry DOI: 10.7270/Q29G5KQK
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM249581
PNG
(US9447038, 9)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H](CC(O)=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H31ClN2O5/c1-3-12-28(22(16-26(32)33)20-5-7-21(27)8-6-20)17-19-4-9-23(18(2)15-19)34-14-13-29-24(30)10-11-25(29)31/h4-9,15,22H,3,10-14,16-17H2,1-2H3,(H,32,33)/t22-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Sanofi Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL10 from human recombinant CXCR3 transfected in Flp-In-CHO cell membranes after 60 mins by gamma counting method


Bioorg Med Chem Lett 26: 5429-5437 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.038
BindingDB Entry DOI: 10.7270/Q2514164
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50200716
PNG
(CHEMBL3916386)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)C(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C26H31ClN2O5/c1-3-12-28(22(16-26(32)33)20-5-7-21(27)8-6-20)17-19-4-9-23(18(2)15-19)34-14-13-29-24(30)10-11-25(29)31/h4-9,15,22H,3,10-14,16-17H2,1-2H3,(H,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Sanofi Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL10 from human recombinant CXCR3 transfected in Flp-In-CHO cell membranes after 60 mins by gamma counting method


Bioorg Med Chem Lett 26: 5429-5437 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.038
BindingDB Entry DOI: 10.7270/Q2514164
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM249582
PNG
(US9447038, 10)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](CC(O)=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H31ClN2O5/c1-3-12-28(22(16-26(32)33)20-5-7-21(27)8-6-20)17-19-4-9-23(18(2)15-19)34-14-13-29-24(30)10-11-25(29)31/h4-9,15,22H,3,10-14,16-17H2,1-2H3,(H,32,33)/t22-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Sanofi Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-CXCL10 from human recombinant CXCR3 transfected in Flp-In-CHO cell membranes after 60 mins by gamma counting method


Bioorg Med Chem Lett 26: 5429-5437 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.038
BindingDB Entry DOI: 10.7270/Q2514164
More data for this
Ligand-Target Pair
C-X-C motif chemokine 10


(Homo sapiens (Human))
BDBM249582
PNG
(US9447038, 10)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@H](CC(O)=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C26H31ClN2O5/c1-3-12-28(22(16-26(32)33)20-5-7-21(27)8-6-20)17-19-4-9-23(18(2)15-19)34-14-13-29-24(30)10-11-25(29)31/h4-9,15,22H,3,10-14,16-17H2,1-2H3,(H,32,33)/t22-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 130n/an/an/an/an/a25



Sanofi

US Patent


Assay Description
The composition of the binding assay buffer is determined in a course of detailed optimization procedure. This resulted in a binding assay buffer con...


US Patent US9447038 (2016)


BindingDB Entry DOI: 10.7270/Q29G5KQK
More data for this
Ligand-Target Pair