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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 518.6
BDBM50299179

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))
BDBM50299179
PNG
((6aR,9R)-N9,N9-diethyl-N7-(3,4,5-trimethoxyphenyl)...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cc(OC)c(OC)c(OC)c1 |r,c:21|
Show InChI InChI=1S/C29H34N4O5/c1-6-32(7-2)28(34)18-11-21-20-9-8-10-22-26(20)17(15-30-22)12-23(21)33(16-18)29(35)31-19-13-24(36-3)27(38-5)25(14-19)37-4/h8-11,13-15,18,23,30H,6-7,12,16H2,1-5H3,(H,31,35)/t18-,23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 564n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in L1.2 cells assessed as inhibition of I-TAC-induced Ca2+ mobilization by FLIPR assay


Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50299179
PNG
((6aR,9R)-N9,N9-diethyl-N7-(3,4,5-trimethoxyphenyl)...)
Show SMILES CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(=O)Nc1cc(OC)c(OC)c(OC)c1 |r,c:21|
Show InChI InChI=1S/C29H34N4O5/c1-6-32(7-2)28(34)18-11-21-20-9-8-10-22-26(20)17(15-30-22)12-23(21)33(16-18)29(35)31-19-13-24(36-3)27(38-5)25(14-19)37-4/h8-11,13-15,18,23,30H,6-7,12,16H2,1-5H3,(H,31,35)/t18-,23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.05E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 19: 6185-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.002
BindingDB Entry DOI: 10.7270/Q2VX0GJN
More data for this
Ligand-Target Pair