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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 569.7
BDBM50069372

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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 1/2


(Homo sapiens (Human))
BDBM50069372
PNG
((1-{(R)-1-{3-[(E)-2-(6,6-Dimethyl-6,7-dihydro-5H-[...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3CC(C)(C)Cc3n2)c1
Show InChI InChI=1S/C36H43NO3S/c1-34(2)21-28-13-16-29(37-31(28)22-34)15-12-25-8-7-10-27(20-25)32(41-24-36(18-19-36)23-33(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,20,32,40H,14,17-19,21-24H2,1-4H3,(H,38,39)/b15-12+/t32-/m1/s1
PDB

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PC cid
PC sid
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PubMed
n/an/a 0.340n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of guinea pig lung membrane without human serum albumin (HSA).


Bioorg Med Chem Lett 8: 453-8 (1999)


BindingDB Entry DOI: 10.7270/Q2M907SH
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(Homo sapiens (Human))
BDBM50069372
PNG
((1-{(R)-1-{3-[(E)-2-(6,6-Dimethyl-6,7-dihydro-5H-[...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3CC(C)(C)Cc3n2)c1
Show InChI InChI=1S/C36H43NO3S/c1-34(2)21-28-13-16-29(37-31(28)22-34)15-12-25-8-7-10-27(20-25)32(41-24-36(18-19-36)23-33(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,20,32,40H,14,17-19,21-24H2,1-4H3,(H,38,39)/b15-12+/t32-/m1/s1
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Article
PubMed
n/an/a 0.340n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before L...


Bioorg Med Chem 18: 5519-27 (2010)


Article DOI: 10.1016/j.bmc.2010.06.047
BindingDB Entry DOI: 10.7270/Q26D5TZ0
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1/2


(Homo sapiens (Human))
BDBM50069372
PNG
((1-{(R)-1-{3-[(E)-2-(6,6-Dimethyl-6,7-dihydro-5H-[...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3CC(C)(C)Cc3n2)c1
Show InChI InChI=1S/C36H43NO3S/c1-34(2)21-28-13-16-29(37-31(28)22-34)15-12-25-8-7-10-27(20-25)32(41-24-36(18-19-36)23-33(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,20,32,40H,14,17-19,21-24H2,1-4H3,(H,38,39)/b15-12+/t32-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/a 0.430n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]LTD4 binding to LTD4 receptor of guinea pig lung membrane with human serum albumin (HSA).


Bioorg Med Chem Lett 8: 453-8 (1999)


BindingDB Entry DOI: 10.7270/Q2M907SH
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(Homo sapiens (Human))
BDBM50069372
PNG
((1-{(R)-1-{3-[(E)-2-(6,6-Dimethyl-6,7-dihydro-5H-[...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3CC(C)(C)Cc3n2)c1
Show InChI InChI=1S/C36H43NO3S/c1-34(2)21-28-13-16-29(37-31(28)22-34)15-12-25-8-7-10-27(20-25)32(41-24-36(18-19-36)23-33(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,20,32,40H,14,17-19,21-24H2,1-4H3,(H,38,39)/b15-12+/t32-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 0.560n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-LTD4 binding to LTD4 receptor of DMSO differentiated human U937 cell membranes


Bioorg Med Chem Lett 8: 453-8 (1999)


BindingDB Entry DOI: 10.7270/Q2M907SH
More data for this
Ligand-Target Pair