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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 634.6
BDBM50361985

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))
BDBM50361985
PNG
(CHEMBL1939562)
Show SMILES C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H27F5N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-25(32)24(15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/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))
BDBM50361985
PNG
(CHEMBL1939562)
Show SMILES C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H27F5N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-25(32)24(15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 17n/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))
BDBM50361985
PNG
(CHEMBL1939562)
Show SMILES C[C@@H](N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(c1)C(F)(F)F)c1nc2ncccc2c(=O)n1-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H27F5N4O4S/c1-18(28-37-27-23(3-2-12-36-27)29(41)39(28)22-7-5-21(31)6-8-22)38(17-19-10-13-44(42,43)14-11-19)26(40)16-20-4-9-25(32)24(15-20)30(33,34)35/h2-9,12,15,18-19H,10-11,13-14,16-17H2,1H3/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 72n/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