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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 557.7
BDBM50069361

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

Found 3 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))
BDBM50069361
PNG
((R)-2-(1-((3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3...)
Show SMILES CC(C)c1nc(\C=C\c2cccc(c2)[C@@H](CCc2ccccc2C(C)(C)O)SCC2(CC(O)=O)CC2)ccc1C
Show InChI InChI=1S/C35H43NO3S/c1-24(2)33-25(3)13-16-29(36-33)17-14-26-9-8-11-28(21-26)31(40-23-35(19-20-35)22-32(37)38)18-15-27-10-6-7-12-30(27)34(4,5)39/h6-14,16-17,21,24,31,39H,15,18-20,22-23H2,1-5H3,(H,37,38)/b17-14+/t31-/m1/s1
PDB

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CHEMBL
PC cid
PC sid
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Similars

PubMed
n/an/a 4.70n/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))
BDBM50069361
PNG
((R)-2-(1-((3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3...)
Show SMILES CC(C)c1nc(\C=C\c2cccc(c2)[C@@H](CCc2ccccc2C(C)(C)O)SCC2(CC(O)=O)CC2)ccc1C
Show InChI InChI=1S/C35H43NO3S/c1-24(2)33-25(3)13-16-29(36-33)17-14-26-9-8-11-28(21-26)31(40-23-35(19-20-35)22-32(37)38)18-15-27-10-6-7-12-30(27)34(4,5)39/h6-14,16-17,21,24,31,39H,15,18-20,22-23H2,1-5H3,(H,37,38)/b17-14+/t31-/m1/s1
PDB

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Article
PubMed
n/an/a 4.90n/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))
BDBM50069361
PNG
((R)-2-(1-((3-(2-(2-hydroxypropan-2-yl)phenyl)-1-(3...)
Show SMILES CC(C)c1nc(\C=C\c2cccc(c2)[C@@H](CCc2ccccc2C(C)(C)O)SCC2(CC(O)=O)CC2)ccc1C
Show InChI InChI=1S/C35H43NO3S/c1-24(2)33-25(3)13-16-29(36-33)17-14-26-9-8-11-28(21-26)31(40-23-35(19-20-35)22-32(37)38)18-15-27-10-6-7-12-30(27)34(4,5)39/h6-14,16-17,21,24,31,39H,15,18-20,22-23H2,1-5H3,(H,37,38)/b17-14+/t31-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 4.90n/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