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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.5
BDBM50349665

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))
BDBM50349665
PNG
(CHEMBL1809030)
Show SMILES OC1CCC(CC1)NC(=O)N1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N1CCCC1 |r,wU:12.30,wD:15.16,c:14,(40.36,-4.55,;39.03,-3.78,;37.69,-4.54,;36.36,-3.77,;36.37,-2.22,;37.7,-1.46,;39.03,-2.24,;35.04,-1.45,;33.71,-2.22,;33.71,-3.76,;32.38,-1.45,;32.39,.1,;31.05,.88,;29.7,.1,;29.71,-1.44,;31.05,-2.22,;31.05,-3.76,;29.72,-4.54,;29.06,-6,;27.52,-6.01,;27.05,-4.54,;25.72,-3.77,;25.73,-2.23,;27.04,-1.47,;28.37,-2.23,;28.38,-3.77,;31.05,2.41,;29.72,3.18,;32.38,3.18,;33.78,2.55,;34.8,3.69,;34.03,5.02,;32.54,4.7,)|
Show InChI InChI=1S/C26H32N4O3/c31-19-8-6-18(7-9-19)28-26(33)30-15-17(25(32)29-10-1-2-11-29)12-21-20-4-3-5-22-24(20)16(14-27-22)13-23(21)30/h3-5,12,14,17-19,23,27,31H,1-2,6-11,13,15H2,(H,28,33)/t17-,18?,19?,23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.48E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of ITAC-induced calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 4745-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.070
BindingDB Entry DOI: 10.7270/Q2VM4CN5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50349665
PNG
(CHEMBL1809030)
Show SMILES OC1CCC(CC1)NC(=O)N1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N1CCCC1 |r,wU:12.30,wD:15.16,c:14,(40.36,-4.55,;39.03,-3.78,;37.69,-4.54,;36.36,-3.77,;36.37,-2.22,;37.7,-1.46,;39.03,-2.24,;35.04,-1.45,;33.71,-2.22,;33.71,-3.76,;32.38,-1.45,;32.39,.1,;31.05,.88,;29.7,.1,;29.71,-1.44,;31.05,-2.22,;31.05,-3.76,;29.72,-4.54,;29.06,-6,;27.52,-6.01,;27.05,-4.54,;25.72,-3.77,;25.73,-2.23,;27.04,-1.47,;28.37,-2.23,;28.38,-3.77,;31.05,2.41,;29.72,3.18,;32.38,3.18,;33.78,2.55,;34.8,3.69,;34.03,5.02,;32.54,4.7,)|
Show InChI InChI=1S/C26H32N4O3/c31-19-8-6-18(7-9-19)28-26(33)30-15-17(25(32)29-10-1-2-11-29)12-21-20-4-3-5-22-24(20)16(14-27-22)13-23(21)30/h3-5,12,14,17-19,23,27,31H,1-2,6-11,13,15H2,(H,28,33)/t17-,18?,19?,23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of radiolabeled CXCL11 from human CXCR3 expressed in CHO cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 4745-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.070
BindingDB Entry DOI: 10.7270/Q2VM4CN5
More data for this
Ligand-Target Pair