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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 540.9
BDBM249729

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))
BDBM249729
PNG
(US9447038, 157)
Show SMILES Cc1cc(CN(CCC(F)(F)F)C(CC(O)=O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
Show InChI InChI=1S/C26H28ClF3N2O5/c1-17-14-18(2-7-22(17)37-13-12-32-23(33)8-9-24(32)34)16-31(11-10-26(28,29)30)21(15-25(35)36)19-3-5-20(27)6-4-19/h2-7,14,21H,8-13,15-16H2,1H3,(H,35,36)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/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))
BDBM249729
PNG
(US9447038, 157)
Show SMILES Cc1cc(CN(CCC(F)(F)F)C(CC(O)=O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O
Show InChI InChI=1S/C26H28ClF3N2O5/c1-17-14-18(2-7-22(17)37-13-12-32-23(33)8-9-24(32)34)16-31(11-10-26(28,29)30)21(15-25(35)36)19-3-5-20(27)6-4-19/h2-7,14,21H,8-13,15-16H2,1H3,(H,35,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 650n/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