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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 498.9
BDBM249744

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

Found 2 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))
BDBM249744
PNG
(US9447038, 172)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)C1C(Cc2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C27H31ClN2O5/c1-3-10-29(26-21-6-5-20(28)14-19(21)15-22(26)27(33)34)16-18-4-7-23(17(2)13-18)35-12-11-30-24(31)8-9-25(30)32/h4-7,13-14,22,26H,3,8-12,15-16H2,1-2H3,(H,33,34)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.35E+3n/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))
BDBM249744
PNG
(US9447038, 172)
Show SMILES CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)C1C(Cc2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C27H31ClN2O5/c1-3-10-29(26-21-6-5-20(28)14-19(21)15-22(26)27(33)34)16-18-4-7-23(17(2)13-18)35-12-11-30-24(31)8-9-25(30)32/h4-7,13-14,22,26H,3,8-12,15-16H2,1-2H3,(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.35E+3n/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