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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 527.0
BDBM50200713

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))
BDBM50200713
PNG
(CHEMBL3915994)
Show SMILES Cc1cc(CN(CC2CCCC2)[C@@H](CC(O)=O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O |r|
Show InChI InChI=1S/C29H35ClN2O5/c1-20-16-22(6-11-26(20)37-15-14-32-27(33)12-13-28(32)34)19-31(18-21-4-2-3-5-21)25(17-29(35)36)23-7-9-24(30)10-8-23/h6-11,16,21,25H,2-5,12-15,17-19H2,1H3,(H,35,36)/t25-/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 36n/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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50200713
PNG
(CHEMBL3915994)
Show SMILES Cc1cc(CN(CC2CCCC2)[C@@H](CC(O)=O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCC1=O |r|
Show InChI InChI=1S/C29H35ClN2O5/c1-20-16-22(6-11-26(20)37-15-14-32-27(33)12-13-28(32)34)19-31(18-21-4-2-3-5-21)25(17-29(35)36)23-7-9-24(30)10-8-23/h6-11,16,21,25H,2-5,12-15,17-19H2,1H3,(H,35,36)/t25-/m0/s1
PDB
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UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Sanofi Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human ERG


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