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PubMed code 1507204

Compile data set for download or QSAR
Found 18 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


(Rattus norvegicus)		BDBM50004679
PNG
(2-Benzyl-naphthalen-1-ol | 2-Benzyl-naphthalen-1-o...)
Show SMILES Oc1c(Cc2ccccc2)ccc2ccccc12
Show InChI InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2
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n/an/a 19n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 5-lipoxygenase of RBL-1 cell line

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Bos taurus)		BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 430n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50004677
PNG
(Acetic acid 4-acetoxy-6-chloro-2,3-dimethoxy-napht...)
Show SMILES COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
Show InChI InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
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n/an/a 740n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 5-lipoxygenase of RBL-1 cell line

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50004678
PNG
(2-Imidazol-1-yl-1-(4-pyridin-4-yl-phenyl)-1-p-toly...)
Show SMILES Cc1ccc(cc1)C(O)(Cn1ccnc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C23H21N3O/c1-18-2-6-21(7-3-18)23(27,16-26-15-14-25-17-26)22-8-4-19(5-9-22)20-10-12-24-13-11-20/h2-15,17,27H,16H2,1H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 5-lipoxygenase of RBL-1 cell line

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 5-lipoxygenase of RBL-1 cell line

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 5-lipoxygenase of RBL-1 cell line

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Rattus norvegicus)		BDBM50004676
PNG
(1-(4-Fluoro-phenyl)-2-imidazol-1-yl-1-(4-pyridin-4...)
Show SMILES OC(Cn1ccnc1)(c1ccc(F)cc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C22H18FN3O/c23-21-7-5-20(6-8-21)22(27,15-26-14-13-25-16-26)19-3-1-17(2-4-19)18-9-11-24-12-10-18/h1-14,16,27H,15H2
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n/an/a>2.50E+4n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against 5-lipoxygenase of RBL-1 cell line

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Bos taurus)		BDBM50004679
PNG
(2-Benzyl-naphthalen-1-ol | 2-Benzyl-naphthalen-1-o...)
Show SMILES Oc1c(Cc2ccccc2)ccc2ccccc12
Show InChI InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2
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n/an/a>7.50E+5n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Bos taurus)		BDBM50004677
PNG
(Acetic acid 4-acetoxy-6-chloro-2,3-dimethoxy-napht...)
Show SMILES COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
Show InChI InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
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n/an/a>7.50E+5n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Bos taurus)		BDBM50004678
PNG
(2-Imidazol-1-yl-1-(4-pyridin-4-yl-phenyl)-1-p-toly...)
Show SMILES Cc1ccc(cc1)C(O)(Cn1ccnc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C23H21N3O/c1-18-2-6-21(7-3-18)23(27,16-26-15-14-25-17-26)22-8-4-19(5-9-22)20-10-12-24-13-11-20/h2-15,17,27H,16H2,1H3
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n/an/a>7.50E+5n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Bos taurus)		BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a>7.50E+5n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1/2


(Bos taurus)		BDBM50004676
PNG
(1-(4-Fluoro-phenyl)-2-imidazol-1-yl-1-(4-pyridin-4...)
Show SMILES OC(Cn1ccnc1)(c1ccc(F)cc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C22H18FN3O/c23-21-7-5-20(6-8-21)22(27,15-26-14-13-25-16-26)19-3-1-17(2-4-19)18-9-11-24-12-10-18/h1-14,16,27H,15H2
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n/an/a>7.50E+5n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))		BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against phospholipase A2 of Croatalus adamanteus

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))		BDBM50004677
PNG
(Acetic acid 4-acetoxy-6-chloro-2,3-dimethoxy-napht...)
Show SMILES COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
Show InChI InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
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Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against phospholipase A2 of Croatalus adamanteus

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))		BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against phospholipase A2 of Croatalus adamanteus

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))		BDBM50004676
PNG
(1-(4-Fluoro-phenyl)-2-imidazol-1-yl-1-(4-pyridin-4...)
Show SMILES OC(Cn1ccnc1)(c1ccc(F)cc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C22H18FN3O/c23-21-7-5-20(6-8-21)22(27,15-26-14-13-25-16-26)19-3-1-17(2-4-19)18-9-11-24-12-10-18/h1-14,16,27H,15H2
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Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against phospholipase A2 of Croatalus adamanteus

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))		BDBM50004678
PNG
(2-Imidazol-1-yl-1-(4-pyridin-4-yl-phenyl)-1-p-toly...)
Show SMILES Cc1ccc(cc1)C(O)(Cn1ccnc1)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C23H21N3O/c1-18-2-6-21(7-3-18)23(27,16-26-15-14-25-17-26)22-8-4-19(5-9-22)20-10-12-24-13-11-20/h2-15,17,27H,16H2,1H3
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Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against phospholipase A2 of Croatalus adamanteus

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))		BDBM50004679
PNG
(2-Benzyl-naphthalen-1-ol | 2-Benzyl-naphthalen-1-o...)
Show SMILES Oc1c(Cc2ccccc2)ccc2ccccc12
Show InChI InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-11,18H,12H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against phospholipase A2 of Croatalus adamanteus

J Med Chem 35: 3148-55 (1992)


BindingDB Entry DOI: 10.7270/Q2V69HJ7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%