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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 461.5
BDBM50412561

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))
BDBM50412561
PNG
(CHEMBL465918)
Show SMILES C[C@H]1CN(CCN1c1ccc(cn1)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C |r,TLB:27:26:22.23:28|
Show InChI InChI=1S/C21H30F3N3O3S/c1-14-12-26(8-9-27(14)18-5-4-16(11-25-18)21(22,23)24)31(29,30)13-20-7-6-15(10-17(20)28)19(20,2)3/h4-5,11,14-15,17,28H,6-10,12-13H2,1-3H3/t14-,15+,17+,20+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay


Bioorg Med Chem Lett 19: 114-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.008
BindingDB Entry DOI: 10.7270/Q29Z94R0
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Mus musculus)
BDBM50412561
PNG
(CHEMBL465918)
Show SMILES C[C@H]1CN(CCN1c1ccc(cn1)C(F)(F)F)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C |r,TLB:27:26:22.23:28|
Show InChI InChI=1S/C21H30F3N3O3S/c1-14-12-26(8-9-27(14)18-5-4-16(11-25-18)21(22,23)24)31(29,30)13-20-7-6-15(10-17(20)28)19(20,2)3/h4-5,11,14-15,17,28H,6-10,12-13H2,1-3H3/t14-,15+,17+,20+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at mouse recombinant CXCR3 expressed in human U2OS cells


Bioorg Med Chem Lett 19: 114-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.008
BindingDB Entry DOI: 10.7270/Q29Z94R0
More data for this
Ligand-Target Pair