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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 511.6
BDBM50104837

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 1


(Homo sapiens (Human))
BDBM50104837
PNG
(CHEMBL3597523)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCc4ccccc4)cc3)cccc12
Show InChI InChI=1S/C32H33NO5/c34-30(35)14-7-12-27-22-33(23-31(36)37)32-26(11-6-13-29(27)32)18-15-25-16-19-28(20-17-25)38-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11,13,15-20,22H,4-5,7,10,12,14,21,23H2,(H,34,35)(H,36,37)/b18-15+
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PC cid
PC sid
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Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Setsunan University

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...


J Med Chem 58: 6093-113 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00741
BindingDB Entry DOI: 10.7270/Q2QJ7K27
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 2


(Homo sapiens (Human))
BDBM50104837
PNG
(CHEMBL3597523)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCc4ccccc4)cc3)cccc12
Show InChI InChI=1S/C32H33NO5/c34-30(35)14-7-12-27-22-33(23-31(36)37)32-26(11-6-13-29(27)32)18-15-25-16-19-28(20-17-25)38-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11,13,15-20,22H,4-5,7,10,12,14,21,23H2,(H,34,35)(H,36,37)/b18-15+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Setsunan University

Curated by ChEMBL


Assay Description
Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...


J Med Chem 58: 6093-113 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00741
BindingDB Entry DOI: 10.7270/Q2QJ7K27
More data for this
Ligand-Target Pair