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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 559.7
BDBM50069370

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))
BDBM50069370
PNG
((1-{(R)-1-{3-[(E)-2-(2,3-Dihydro-thieno[3,2-b]pyri...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3SCCc3n2)c1
Show InChI InChI=1S/C33H37NO3S2/c1-32(2,37)27-9-4-3-7-24(27)11-14-29(39-22-33(17-18-33)21-31(35)36)25-8-5-6-23(20-25)10-12-26-13-15-30-28(34-26)16-19-38-30/h3-10,12-13,15,20,29,37H,11,14,16-19,21-22H2,1-2H3,(H,35,36)/b12-10+/t29-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.740n/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))
BDBM50069370
PNG
((1-{(R)-1-{3-[(E)-2-(2,3-Dihydro-thieno[3,2-b]pyri...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3SCCc3n2)c1
Show InChI InChI=1S/C33H37NO3S2/c1-32(2,37)27-9-4-3-7-24(27)11-14-29(39-22-33(17-18-33)21-31(35)36)25-8-5-6-23(20-25)10-12-26-13-15-30-28(34-26)16-19-38-30/h3-10,12-13,15,20,29,37H,11,14,16-19,21-22H2,1-2H3,(H,35,36)/b12-10+/t29-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.90n/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 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
Cysteinyl leukotriene receptor 1/2


(Homo sapiens (Human))
BDBM50069370
PNG
((1-{(R)-1-{3-[(E)-2-(2,3-Dihydro-thieno[3,2-b]pyri...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(O)=O)CC1)c1cccc(\C=C\c2ccc3SCCc3n2)c1
Show InChI InChI=1S/C33H37NO3S2/c1-32(2,37)27-9-4-3-7-24(27)11-14-29(39-22-33(17-18-33)21-31(35)36)25-8-5-6-23(20-25)10-12-26-13-15-30-28(34-26)16-19-38-30/h3-10,12-13,15,20,29,37H,11,14,16-19,21-22H2,1-2H3,(H,35,36)/b12-10+/t29-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.80n/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