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PubMed code 18976930

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 380n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of 5LOX

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50275172
PNG
(CHEMBL456234 | furan S)
Show SMILES CCc1ccc(o1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C13H14O3/c1-3-10-5-7-12(16-10)9-4-6-11(14)13(8-9)15-2/h4-8,14H,3H2,1-2H3
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n/an/a 530n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of 5LOX

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50275173
PNG
(CHEMBL456235 | furan L)
Show SMILES CCCCCCc1ccc(o1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H22O3/c1-3-4-5-6-7-14-9-11-16(20-14)13-8-10-15(18)17(12-13)19-2/h8-12,18H,3-7H2,1-2H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of 5LOX

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50240419
PNG
((E)-1-(4-Hydroxy-3-methoxy-phenyl)-dec-4-en-3-one ...)
Show SMILES CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1 |w:5.4|
Show InChI InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
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n/an/a 7.40E+3n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of 5LOX

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50275173
PNG
(CHEMBL456235 | furan L)
Show SMILES CCCCCCc1ccc(o1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H22O3/c1-3-4-5-6-7-14-9-11-16(20-14)13-8-10-15(18)17(12-13)19-2/h8-12,18H,3-7H2,1-2H3
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n/an/a 8.40E+3n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of COX2

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50275172
PNG
(CHEMBL456234 | furan S)
Show SMILES CCc1ccc(o1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C13H14O3/c1-3-10-5-7-12(16-10)9-4-6-11(14)13(8-9)15-2/h4-8,14H,3H2,1-2H3
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n/an/a 9.40E+3n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of COX2

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50275172
PNG
(CHEMBL456234 | furan S)
Show SMILES CCc1ccc(o1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C13H14O3/c1-3-10-5-7-12(16-10)9-4-6-11(14)13(8-9)15-2/h4-8,14H,3H2,1-2H3
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n/an/a 1.30E+4n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of COX1

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50275173
PNG
(CHEMBL456235 | furan L)
Show SMILES CCCCCCc1ccc(o1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C17H22O3/c1-3-4-5-6-7-14-9-11-16(20-14)13-8-10-15(18)17(12-13)19-2/h8-12,18H,3-7H2,1-2H3
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n/an/a 6.20E+4n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of COX1

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50275147
PNG
(6-Gingerol | BDBM50317427 | CHEMBL446043 | Gingero...)
Show SMILES CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
Show InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
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n/an/a 1.25E+5n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of COX2

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50275147
PNG
(6-Gingerol | BDBM50317427 | CHEMBL446043 | Gingero...)
Show SMILES CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
Show InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
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n/an/a 1.29E+5n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of COX1

Bioorg Med Chem 16: 10332-7 (2008)


Article DOI: 10.1016/j.bmc.2008.10.038
BindingDB Entry DOI: 10.7270/Q24M94C2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%