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Compile Data Set for Download or QSAR

Found 145 hits with Last Name = 'graham' and Initial = 'ag'   
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
Cyclooxygenase


(Homo sapiens (human))
BDBM50057000
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Br2ClN2O4S/c1-21-16(23)14(10-7-9(19)3-5-13(10)26(21,24)25)15(22)20-12-4-2-8(17)6-11(12)18/h2-7,14H,1H3,(H,20,22)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057004
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-12-5-3-2-4-11(12)18)10-8-9(17)6-7-13(10)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012772
PNG
(2,6-Dimethyl-4-(2-thiophen-3-yl-vinyl)-phenol | CH...)
Show SMILES Cc1cc(\C=C\c2ccsc2)cc(C)c1O
Show InChI InChI=1S/C14H14OS/c1-10-7-13(8-11(2)14(10)15)4-3-12-5-6-16-9-12/h3-9,15H,1-2H3/b4-3+
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n/an/a 45n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056997
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,14H,1H3,(H,19,21)
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n/an/a 46n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50057001
PNG
(CHEMBL361563 | N-[6-(2,3-Difluoro-phenylsulfanyl)-...)
Show SMILES CS(=O)(=O)Nc1cc2CCC(=O)c2cc1Sc1cccc(F)c1F
Show InChI InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-12-7-9-5-6-13(20)10(9)8-15(12)23-14-4-2-3-11(17)16(14)18/h2-4,7-8,19H,5-6H2,1H3
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n/an/a 50n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012778
PNG
(2,6-Dimethyl-4-(2-thiophen-2-yl-vinyl)-phenol | CH...)
Show SMILES Cc1cc(\C=C\c2cccs2)cc(C)c1O
Show InChI InChI=1S/C14H14OS/c1-10-8-12(9-11(2)14(10)15)5-6-13-4-3-7-16-13/h3-9,15H,1-2H3/b6-5+
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n/an/a 54n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50070289
PNG
(2-Benzyl-6-chloro-3-hydroxy-4-(propane-2-sulfonyl)...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccc(Cl)cc12
Show InChI InChI=1S/C19H18ClNO4S/c1-12(2)26(24,25)17-16-10-14(20)8-9-15(16)18(22)21(19(17)23)11-13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056995
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-11-5-2-9(17)3-6-11)12-8-10(18)4-7-13(12)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 64n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012783
PNG
(2-Allyl-6-methyl-4-(2-thiophen-2-yl-vinyl)-phenol ...)
Show SMILES Cc1cc(\C=C\c2cccs2)cc(CC=C)c1O
Show InChI InChI=1S/C16H16OS/c1-3-5-14-11-13(10-12(2)16(14)17)7-8-15-6-4-9-18-15/h3-4,6-11,17H,1,5H2,2H3/b8-7+
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n/an/a 65n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056994
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Cl3N2O4S/c1-21-16(23)14(10-6-8(17)3-5-13(10)26(21,24)25)15(22)20-12-4-2-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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n/an/a 80n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012779
PNG
(2-Methoxy-6-propyl-4-(2-thiophen-2-yl-vinyl)-pheno...)
Show SMILES CCCc1cc(\C=C\c2cccs2)cc(OC)c1O
Show InChI InChI=1S/C16H18O2S/c1-3-5-13-10-12(11-15(18-2)16(13)17)7-8-14-6-4-9-19-14/h4,6-11,17H,3,5H2,1-2H3/b8-7+
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n/an/a 86n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012805
PNG
(2-Methoxy-6-methyl-4-(2-thiophen-2-yl-vinyl)-pheno...)
Show SMILES COc1cc(\C=C\c2cccs2)cc(C)c1O
Show InChI InChI=1S/C14H14O2S/c1-10-8-11(9-13(16-2)14(10)15)5-6-12-4-3-7-17-12/h3-9,15H,1-2H3/b6-5+
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n/an/a 86n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012773
PNG
(2-Ethyl-6-methoxy-4-(2-thiophen-2-yl-vinyl)-phenol...)
Show SMILES CCc1cc(\C=C\c2cccs2)cc(OC)c1O
Show InChI InChI=1S/C15H16O2S/c1-3-12-9-11(10-14(17-2)15(12)16)6-7-13-5-4-8-18-13/h4-10,16H,3H2,1-2H3/b7-6+
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50070287
PNG
(2-(4-Fluoro-benzyl)-3-hydroxy-4-(propane-2-sulfony...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)cc2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H18FNO4S/c1-12(2)26(24,25)17-15-5-3-4-6-16(15)18(22)21(19(17)23)11-13-7-9-14(20)10-8-13/h3-10,12,23H,11H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production; Imax=84%


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50029616
PNG
(5-(4-Fluoro-phenyl)-1-(4-methanesulfonyl-phenyl)-3...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012768
PNG
(4-[2-(4-Methoxy-phenyl)-vinyl]-2,6-dimethyl-phenol...)
Show SMILES COc1ccc(\C=C\c2cc(C)c(O)c(C)c2)cc1
Show InChI InChI=1S/C17H18O2/c1-12-10-15(11-13(2)17(12)18)5-4-14-6-8-16(19-3)9-7-14/h4-11,18H,1-3H3/b5-4+
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n/an/a 91n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50070291
PNG
(6-Chloro-2-(3,4-difluoro-benzyl)-3-hydroxy-4-(prop...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc12
Show InChI InChI=1S/C19H16ClF2NO4S/c1-10(2)28(26,27)17-14-8-12(20)4-5-13(14)18(24)23(19(17)25)9-11-3-6-15(21)16(22)7-11/h3-8,10,25H,9H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012798
PNG
((E)-2,6-dimethyl-4-styrylphenol | 2,6-Dimethyl-4-s...)
Show SMILES Cc1cc(\C=C\c2ccccc2)cc(C)c1O
Show InChI InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Selectivity against c-Jun N-terminal kinase 2-alpha 2 protein kinase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012785
PNG
(4-[2-(2-Methoxy-phenyl)-vinyl]-2,6-dimethyl-phenol...)
Show SMILES COc1ccccc1\C=C\c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C17H18O2/c1-12-10-14(11-13(2)17(12)18)8-9-15-6-4-5-7-16(15)19-3/h4-11,18H,1-3H3/b9-8+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012806
PNG
(4-[2-(4-Fluoro-phenyl)-vinyl]-2,6-dimethyl-phenol ...)
Show SMILES Cc1cc(\C=C\c2ccc(F)cc2)cc(C)c1O
Show InChI InChI=1S/C16H15FO/c1-11-9-14(10-12(2)16(11)18)4-3-13-5-7-15(17)8-6-13/h3-10,18H,1-2H3/b4-3+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056997
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13ClN2O3/c1-20-16(22)13-5-3-2-4-12(13)14(17(20)23)15(21)19-11-8-6-10(18)7-9-11/h2-9,14H,1H3,(H,19,21)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012793
PNG
(2,6-Dimethyl-4-(2-m-tolyl-vinyl)-phenol | CHEMBL56...)
Show SMILES Cc1cccc(\C=C\c2cc(C)c(O)c(C)c2)c1
Show InChI InChI=1S/C17H18O/c1-12-5-4-6-15(9-12)7-8-16-10-13(2)17(18)14(3)11-16/h4-11,18H,1-3H3/b8-7+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50070286
PNG
(4-Benzenesulfonyl-2-benzyl-3-hydroxy-2H-isoquinoli...)
Show SMILES Oc1c(c2ccccc2c(=O)n1Cc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H17NO4S/c24-21-19-14-8-7-13-18(19)20(28(26,27)17-11-5-2-6-12-17)22(25)23(21)15-16-9-3-1-4-10-16/h1-14,25H,15H2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057000
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Br)cc2Br)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11Br2ClN2O4S/c1-21-16(23)14(10-7-9(19)3-5-13(10)26(21,24)25)15(22)20-12-4-2-8(17)6-11(12)18/h2-7,14H,1H3,(H,20,22)
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n/an/a 140n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012786
PNG
(4-[2-(4-Chloro-phenyl)-vinyl]-2,6-dimethyl-phenol ...)
Show SMILES Cc1cc(\C=C\c2ccc(Cl)cc2)cc(C)c1O
Show InChI InChI=1S/C16H15ClO/c1-11-9-14(10-12(2)16(11)18)4-3-13-5-7-15(17)8-6-13/h3-10,18H,1-2H3/b4-3+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50057006
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H14N2O3/c1-19-16(21)13-10-6-5-9-12(13)14(17(19)22)15(20)18-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50057005
PNG
(6-Chloro-3-hydroxy-2-methyl-1-oxo-1,2-dihydro-isoq...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O
Show InChI InChI=1S/C17H11Cl3N2O3/c1-22-16(24)10-4-2-8(18)6-11(10)14(17(22)25)15(23)21-13-5-3-9(19)7-12(13)20/h2-7,14H,1H3,(H,21,23)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012792
PNG
(2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol | ...)
Show SMILES CC(C)c1cc(\C=C\c2cccnc2)cc(C(C)C)c1O
Show InChI InChI=1S/C19H23NO/c1-13(2)17-10-16(11-18(14(3)4)19(17)21)8-7-15-6-5-9-20-12-15/h5-14,21H,1-4H3/b8-7+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50070288
PNG
(2-(3,4-Difluoro-benzyl)-3-hydroxy-4-(propane-2-sul...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H17F2NO4S/c1-11(2)27(25,26)17-13-5-3-4-6-14(13)18(23)22(19(17)24)10-12-7-8-15(20)16(21)9-12/h3-9,11,24H,10H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production; Imax=84%


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012790
PNG
(4-[2-(2,5-Dimethyl-phenyl)-vinyl]-2,6-dimethyl-phe...)
Show SMILES Cc1ccc(C)c(\C=C\c2cc(C)c(O)c(C)c2)c1
Show InChI InChI=1S/C18H20O/c1-12-5-6-13(2)17(9-12)8-7-16-10-14(3)18(19)15(4)11-16/h5-11,19H,1-4H3/b8-7+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056996
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11ClF2N2O4S/c1-21-16(23)14(10-6-8(17)2-5-13(10)26(21,24)25)15(22)20-12-4-3-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50070287
PNG
(2-(4-Fluoro-benzyl)-3-hydroxy-4-(propane-2-sulfony...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)cc2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H18FNO4S/c1-12(2)26(24,25)17-15-5-3-4-6-16(15)18(22)21(19(17)23)11-13-7-9-14(20)10-8-13/h3-10,12,23H,11H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50070290
PNG
(2-Benzyl-3-hydroxy-4-(propane-2-sulfonyl)-2H-isoqu...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H19NO4S/c1-13(2)25(23,24)17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13,22H,12H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012813
PNG
(2,6-Dimethyl-4-(2-p-tolyl-vinyl)-phenol | CHEMBL29...)
Show SMILES Cc1ccc(\C=C\c2cc(C)c(O)c(C)c2)cc1
Show InChI InChI=1S/C17H18O/c1-12-4-6-15(7-5-12)8-9-16-10-13(2)17(18)14(3)11-16/h4-11,18H,1-3H3/b9-8+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056996
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H11ClF2N2O4S/c1-21-16(23)14(10-6-8(17)2-5-13(10)26(21,24)25)15(22)20-12-4-3-9(18)7-11(12)19/h2-7,14H,1H3,(H,20,22)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50070290
PNG
(2-Benzyl-3-hydroxy-4-(propane-2-sulfonyl)-2H-isoqu...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H19NO4S/c1-13(2)25(23,24)17-15-10-6-7-11-16(15)18(21)20(19(17)22)12-14-8-4-3-5-9-14/h3-11,13,22H,12H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057006
PNG
(3-Hydroxy-2-methyl-1-oxo-1,2-dihydro-isoquinoline-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H14N2O3/c1-19-16(21)13-10-6-5-9-12(13)14(17(19)22)15(20)18-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012775
PNG
(2,6-Dimethyl-4-(2-pyridin-3-yl-vinyl)-phenol | CHE...)
Show SMILES Cc1cc(\C=C\c2cccnc2)cc(C)c1O
Show InChI InChI=1S/C15H15NO/c1-11-8-14(9-12(2)15(11)17)6-5-13-4-3-7-16-10-13/h3-10,17H,1-2H3/b6-5+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056995
PNG
(6-Chloro-3-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
Show InChI InChI=1S/C16H12Cl2N2O4S/c1-20-16(22)14(15(21)19-11-5-2-9(17)3-6-11)12-8-10(18)4-7-13(12)25(20,23)24/h2-8,14H,1H3,(H,19,21)
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n/an/a 390n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012770
PNG
(4-[2-(4-Fluoro-phenyl)-propenyl]-2,6-dimethyl-phen...)
Show SMILES C\C(=C/c1cc(C)c(O)c(C)c1)c1ccc(F)cc1
Show InChI InChI=1S/C17H17FO/c1-11(15-4-6-16(18)7-5-15)8-14-9-12(2)17(19)13(3)10-14/h4-10,19H,1-3H3/b11-8+
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 490n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50057002
PNG
(4-Hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda*6...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2sccc2S1(=O)=O
Show InChI InChI=1S/C12H11N3O4S3/c1-6-5-13-12(21-6)14-11(17)8-9(16)10-7(3-4-20-10)22(18,19)15(8)2/h3-5,16H,1-2H3,(H,13,14,17)
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n/an/a 510n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production (...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50070288
PNG
(2-(3,4-Difluoro-benzyl)-3-hydroxy-4-(propane-2-sul...)
Show SMILES CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H17F2NO4S/c1-11(2)27(25,26)17-13-5-3-4-6-14(13)18(23)22(19(17)24)10-12-7-8-15(20)16(21)9-12/h3-9,11,24H,10H2,1-2H3
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n/an/a 570n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50012802
PNG
(4-[2-(4-Ethyl-phenyl)-vinyl]-2,6-dimethyl-phenol |...)
Show SMILES CCc1ccc(\C=C\c2cc(C)c(O)c(C)c2)cc1
Show InChI InChI=1S/C18H20O/c1-4-15-5-7-16(8-6-15)9-10-17-11-13(2)18(19)14(3)12-17/h5-12,19H,4H2,1-3H3/b10-9+
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n/an/a 590n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil 5-lipoxygenase


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50057005
PNG
(6-Chloro-3-hydroxy-2-methyl-1-oxo-1,2-dihydro-isoq...)
Show SMILES CN1C(=O)C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O
Show InChI InChI=1S/C17H11Cl3N2O3/c1-22-16(24)10-4-2-8(18)6-11(10)14(17(22)25)15(23)21-13-5-3-9(19)7-12(13)20/h2-7,14H,1H3,(H,21,23)
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n/an/a 600n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+...


J Med Chem 40: 980-9 (1997)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50070286
PNG
(4-Benzenesulfonyl-2-benzyl-3-hydroxy-2H-isoquinoli...)
Show SMILES Oc1c(c2ccccc2c(=O)n1Cc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H17NO4S/c24-21-19-14-8-7-13-18(19)20(28(26,27)17-11-5-2-6-12-17)22(25)23(21)15-16-9-3-1-4-10-16/h1-14,25H,15H2
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n/an/a 730n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.


Citation and Details
More data for this
Ligand-Target Pair
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