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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 638.6
BDBM50361980

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

Found 3 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))
BDBM50361980
PNG
(CHEMBL1939555)
Show SMILES C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C32H29F3N4O5S/c1-21(30-29(25-9-5-23(19-36)6-10-25)31(41)38-15-3-2-4-27(38)37-30)39(20-24-13-16-45(42,43)17-14-24)28(40)18-22-7-11-26(12-8-22)44-32(33,34)35/h2-12,15,21,24H,13-14,16-18,20H2,1H3/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50361980
PNG
(CHEMBL1939555)
Show SMILES C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C32H29F3N4O5S/c1-21(30-29(25-9-5-23(19-36)6-10-25)31(41)38-15-3-2-4-27(38)37-30)39(20-24-13-16-45(42,43)17-14-24)28(40)18-22-7-11-26(12-8-22)44-32(33,34)35/h2-12,15,21,24H,13-14,16-18,20H2,1H3/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50361980
PNG
(CHEMBL1939555)
Show SMILES C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ccccn2c(=O)c1-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C32H29F3N4O5S/c1-21(30-29(25-9-5-23(19-36)6-10-25)31(41)38-15-3-2-4-27(38)37-30)39(20-24-13-16-45(42,43)17-14-24)28(40)18-22-7-11-26(12-8-22)44-32(33,34)35/h2-12,15,21,24H,13-14,16-18,20H2,1H3/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair