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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 318.3
BDBM50006816Purchase

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

Found 12 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


(GUINEA PIG)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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 60n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung membrane

J Med Chem 35: 2501-24 (1992)


BindingDB Entry DOI: 10.7270/Q23B60R4
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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 600n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Compound was evaluated for its ability to displace [3H]-LTD4 from LTD4 receptor in guinea pig lung membranes

J Med Chem 34: 1235-42 (1991)


BindingDB Entry DOI: 10.7270/Q2K936HB
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1/2


(Homo sapiens (Human))		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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 800n/an/an/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea pig lung membrane

J Med Chem 33: 2828-41 (1990)


BindingDB Entry DOI: 10.7270/Q29C6WDM
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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 2.82E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes

J Med Chem 33: 1781-90 (1990)


BindingDB Entry DOI: 10.7270/Q2862FDP
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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Article
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n/an/a<1.07E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...

Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 1.89E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Lipoxygenase in vitro was determined

J Med Chem 30: 400-5 (1987)


BindingDB Entry DOI: 10.7270/Q2K936JS
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 1.89E+4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration for 50% inhibition of A-23,187-stimulated radiolabelled 5-HETE and TXB2 synthesis by PMN 5-lipoxygenase

J Med Chem 33: 240-5 (1990)


BindingDB Entry DOI: 10.7270/Q24Q7T0P
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 1.89E+4n/an/an/an/an/an/a



Wyeth Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit 5-lipoxygenase in guinea pig

J Med Chem 30: 2087-93 (1987)


BindingDB Entry DOI: 10.7270/Q2FQ9VMQ
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 4.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).

J Med Chem 29: 2329-34 (1986)


BindingDB Entry DOI: 10.7270/Q2TH8KNT
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 4.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of 5-HETE production in isolated rat polymorphonuclear leukocytes (PMNs)

J Med Chem 29: 2329-34 (1986)


BindingDB Entry DOI: 10.7270/Q2TH8KNT
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(RAT)		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration for 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and TXB2 synthesis by Prostaglandin G/H synthase

J Med Chem 33: 240-5 (1990)


BindingDB Entry DOI: 10.7270/Q24Q7T0P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Homo sapiens (Human))		BDBM50006816
PNG
((LY-171883)1-{2-Hydroxy-3-propyl-4-[4-(1H-tetrazol...)
Show SMILES CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
Show InChI InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Wyeth Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit Prostaglandin G/H synthase in guinea pig

J Med Chem 30: 2087-93 (1987)


BindingDB Entry DOI: 10.7270/Q2FQ9VMQ
More data for this
Ligand-Target Pair