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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 542.5
BDBM50066951

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
Cysteinyl leukotriene receptor 2


(Homo sapiens (Human))
BDBM50066951
PNG
(CHEMBL3403189)
Show SMILES OC(=O)CCCOc1nc2cccc(\C=C\c3ccc(OCCCCOc4ccccc4)cc3)c2nc1C(O)=O
Show InChI InChI=1S/C31H30N2O7/c34-27(35)12-7-21-40-30-29(31(36)37)33-28-23(8-6-11-26(28)32-30)16-13-22-14-17-25(18-15-22)39-20-5-4-19-38-24-9-2-1-3-10-24/h1-3,6,8-11,13-18H,4-5,7,12,19-21H2,(H,34,35)(H,36,37)/b16-13+
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PC sid
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Article
PubMed
n/an/a 75n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...


Bioorg Med Chem 23: 2079-97 (2015)


Article DOI: 10.1016/j.bmc.2015.03.011
BindingDB Entry DOI: 10.7270/Q2SB47FF
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(Homo sapiens (Human))
BDBM50066951
PNG
(CHEMBL3403189)
Show SMILES OC(=O)CCCOc1nc2cccc(\C=C\c3ccc(OCCCCOc4ccccc4)cc3)c2nc1C(O)=O
Show InChI InChI=1S/C31H30N2O7/c34-27(35)12-7-21-40-30-29(31(36)37)33-28-23(8-6-11-26(28)32-30)16-13-22-14-17-25(18-15-22)39-20-5-4-19-38-24-9-2-1-3-10-24/h1-3,6,8-11,13-18H,4-5,7,12,19-21H2,(H,34,35)(H,36,37)/b16-13+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...


Bioorg Med Chem 23: 2079-97 (2015)


Article DOI: 10.1016/j.bmc.2015.03.011
BindingDB Entry DOI: 10.7270/Q2SB47FF
More data for this
Ligand-Target Pair