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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 541.0
BDBM249600

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))
BDBM249600
PNG
(US9447038, 28)
Show SMILES CCc1cc(CN(CC2CCCC2)[C@@H](CC(O)=O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O |r|
Show InChI InChI=1S/C30H37ClN2O5/c1-2-23-17-22(7-12-27(23)38-16-15-33-28(34)13-14-29(33)35)20-32(19-21-5-3-4-6-21)26(18-30(36)37)24-8-10-25(31)11-9-24/h7-12,17,21,26H,2-6,13-16,18-20H2,1H3,(H,36,37)/t26-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 31n/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))
BDBM249600
PNG
(US9447038, 28)
Show SMILES CCc1cc(CN(CC2CCCC2)[C@@H](CC(O)=O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O |r|
Show InChI InChI=1S/C30H37ClN2O5/c1-2-23-17-22(7-12-27(23)38-16-15-33-28(34)13-14-29(33)35)20-32(19-21-5-3-4-6-21)26(18-30(36)37)24-8-10-25(31)11-9-24/h7-12,17,21,26H,2-6,13-16,18-20H2,1H3,(H,36,37)/t26-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 66n/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