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PubMed code 17994684

Compile data set for download or QSAR
Found 48 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
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		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 500n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226637
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NOCCCO)c2c1
Show InChI InChI=1S/C22H23ClN2O5/c1-14-18(13-21(27)24-30-11-3-10-26)19-12-17(29-2)8-9-20(19)25(14)22(28)15-4-6-16(23)7-5-15/h4-9,12,26H,3,10-11,13H2,1-2H3,(H,24,27)
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n/an/a 700n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		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 700n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226637
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NOCCCO)c2c1
Show InChI InChI=1S/C22H23ClN2O5/c1-14-18(13-21(27)24-30-11-3-10-26)19-12-17(29-2)8-9-20(19)25(14)22(28)15-4-6-16(23)7-5-15/h4-9,12,26H,3,10-11,13H2,1-2H3,(H,24,27)
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n/an/a 700n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226652
PNG
(4-chlorophenyl 5-methoxy-2-methyl-3-[2-({[3-(nitro...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H24ClN3O7S/c1-15-19(10-11-24-34(30,31)13-3-12-33-26(28)29)20-14-18(32-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24H,3,10-13H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226652
PNG
(4-chlorophenyl 5-methoxy-2-methyl-3-[2-({[3-(nitro...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H24ClN3O7S/c1-15-19(10-11-24-34(30,31)13-3-12-33-26(28)29)20-14-18(32-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24H,3,10-13H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226643
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H22ClN3O6/c1-14-18(13-21(27)24-10-3-11-32-26(29)30)19-12-17(31-2)8-9-20(19)25(14)22(28)15-4-6-16(23)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27)
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50112552
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCO)c2c1
Show InChI InChI=1S/C23H25ClN2O4/c1-15-19(14-22(28)25-11-3-4-12-27)20-13-18(30-2)9-10-21(20)26(15)23(29)16-5-7-17(24)8-6-16/h5-10,13,27H,3-4,11-12,14H2,1-2H3,(H,25,28)
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226641
PNG
(CHEMBL399198 | N-[2,2-dimethyl-3-(nitrooxy)propyl]...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(C)(C)CO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C24H26ClN3O6/c1-15-19(12-22(29)26-13-24(2,3)14-34-28(31)32)20-11-18(33-4)9-10-21(20)27(15)23(30)16-5-7-17(25)8-6-16/h5-11H,12-14H2,1-4H3,(H,26,29)
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226656
PNG
(CHEMBL393680 | N-{1,1-bis[(nitrooxy)methyl]-2-(nit...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C23H22ClN5O12/c1-14-18(10-21(30)25-23(11-39-27(32)33,12-40-28(34)35)13-41-29(36)37)19-9-17(38-2)7-8-20(19)26(14)22(31)15-3-5-16(24)6-4-15/h3-9H,10-13H2,1-2H3,(H,25,30)
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n/an/a 1.20E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226639
PNG
(CHEMBL238240 | N-(2-{1-[(4-chlorophenyl)carbonyl]-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNC(=O)c3ccc(O[N+]([O-])=O)cc3)c2c1
Show InChI InChI=1S/C26H22ClN3O6/c1-16-22(13-14-28-25(31)17-5-9-20(10-6-17)36-30(33)34)23-15-21(35-2)11-12-24(23)29(16)26(32)18-3-7-19(27)8-4-18/h3-12,15H,13-14H2,1-2H3,(H,28,31)
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n/an/a 1.50E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226653
PNG
(2-{6-chloro-1-[(4-chlorophenyl)carbonyl]-5-methoxy...)
Show SMILES COc1cc2c(CC(O)=O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
Show InChI InChI=1S/C19H15Cl2NO4/c1-10-13(8-18(23)24)14-7-17(26-2)15(21)9-16(14)22(10)19(25)11-3-5-12(20)6-4-11/h3-7,9H,8H2,1-2H3,(H,23,24)
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n/an/a 1.60E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50112548
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCO)c2c1
Show InChI InChI=1S/C22H23ClN2O4/c1-14-18(13-21(27)24-10-3-11-26)19-12-17(29-2)8-9-20(19)25(14)22(28)15-4-6-16(23)7-5-15/h4-9,12,26H,3,10-11,13H2,1-2H3,(H,24,27)
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n/an/a 1.80E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226654
PNG
(4-chlorophenyl 5-methoxy-2-methyl-3-{2-[({4-[(nitr...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)c3ccc(CO[N+]([O-])=O)cc3)c2c1
Show InChI InChI=1S/C26H24ClN3O7S/c1-17-23(13-14-28-38(34,35)22-10-3-18(4-11-22)16-37-30(32)33)24-15-21(36-2)9-12-25(24)29(17)26(31)19-5-7-20(27)8-6-19/h3-12,15,28H,13-14,16H2,1-2H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226648
PNG
(4-chlorophenyl 3-(2-hydroxyethyl)-5-methoxy-2-meth...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCO)c2c1
Show InChI InChI=1S/C19H18ClNO3/c1-12-16(9-10-22)17-11-15(24-2)7-8-18(17)21(12)19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50112552
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCCO)c2c1
Show InChI InChI=1S/C23H25ClN2O4/c1-15-19(14-22(28)25-11-3-4-12-27)20-13-18(30-2)9-10-21(20)26(15)23(29)16-5-7-17(24)8-6-16/h5-10,13,27H,3-4,11-12,14H2,1-2H3,(H,25,28)
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n/an/a 2.40E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226641
PNG
(CHEMBL399198 | N-[2,2-dimethyl-3-(nitrooxy)propyl]...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(C)(C)CO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C24H26ClN3O6/c1-15-19(12-22(29)26-13-24(2,3)14-34-28(31)32)20-11-18(33-4)9-10-21(20)27(15)23(30)16-5-7-17(25)8-6-16/h5-11H,12-14H2,1-4H3,(H,26,29)
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n/an/a 2.60E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50012893
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NO)c2c1
Show InChI InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)
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n/an/a 2.80E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226655
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-hydroxy-2-methyl...)
Show SMILES Cc1c(CC(=O)NCCCO)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN2O4/c1-13-17(12-20(27)23-9-2-10-25)18-11-16(26)7-8-19(18)24(13)21(28)14-3-5-15(22)6-4-14/h3-8,11,25-26H,2,9-10,12H2,1H3,(H,23,27)
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n/an/a 3.00E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226638
PNG
(CHEMBL237022 | N-(2-{1-[(4-chlorophenyl)carbonyl]-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNC(=O)NCCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C23H25ClN4O6/c1-15-19(10-12-26-23(30)25-11-3-13-34-28(31)32)20-14-18(33-2)8-9-21(20)27(15)22(29)16-4-6-17(24)7-5-16/h4-9,14H,3,10-13H2,1-2H3,(H2,25,26,30)
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n/an/a 3.00E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50112548
PNG
(2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCO)c2c1
Show InChI InChI=1S/C22H23ClN2O4/c1-14-18(13-21(27)24-10-3-11-26)19-12-17(29-2)8-9-20(19)25(14)22(28)15-4-6-16(23)7-5-15/h4-9,12,26H,3,10-11,13H2,1-2H3,(H,24,27)
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n/an/a 3.30E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226657
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-hydroxy-2-methyl...)
Show SMILES Cc1c(CC(=O)NCCCO[N+]([O-])=O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H20ClN3O6/c1-13-17(12-20(27)23-9-2-10-31-25(29)30)18-11-16(26)7-8-19(18)24(13)21(28)14-3-5-15(22)6-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27)
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n/an/a 3.50E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226647
PNG
((2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methy...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NOC(C)=O)c2c1
Show InChI InChI=1S/C21H19ClN2O5/c1-12-17(11-20(26)23-29-13(2)25)18-10-16(28-3)8-9-19(18)24(12)21(27)14-4-6-15(22)7-5-14/h4-10H,11H2,1-3H3,(H,23,26)
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n/an/a 3.60E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226646
PNG
(4-chlorophenyl 3-(2-{[(3-hydroxypropyl)sulfonyl]am...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO)c2c1
Show InChI InChI=1S/C22H25ClN2O5S/c1-15-19(10-11-24-31(28,29)13-3-12-26)20-14-18(30-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24,26H,3,10-13H2,1-2H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226653
PNG
(2-{6-chloro-1-[(4-chlorophenyl)carbonyl]-5-methoxy...)
Show SMILES COc1cc2c(CC(O)=O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
Show InChI InChI=1S/C19H15Cl2NO4/c1-10-13(8-18(23)24)14-7-17(26-2)15(21)9-16(14)22(10)19(25)11-3-5-12(20)6-4-11/h3-7,9H,8H2,1-2H3,(H,23,24)
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n/an/a 4.10E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226657
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-hydroxy-2-methyl...)
Show SMILES Cc1c(CC(=O)NCCCO[N+]([O-])=O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H20ClN3O6/c1-13-17(12-20(27)23-9-2-10-31-25(29)30)18-11-16(26)7-8-19(18)24(13)21(28)14-3-5-15(22)6-4-14/h3-8,11,26H,2,9-10,12H2,1H3,(H,23,27)
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n/an/a 4.70E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50029074
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-hydroxy-2-methyl...)
Show SMILES Cc1c(CC(O)=O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
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n/an/a 5.00E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226655
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-hydroxy-2-methyl...)
Show SMILES Cc1c(CC(=O)NCCCO)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN2O4/c1-13-17(12-20(27)23-9-2-10-25)18-11-16(26)7-8-19(18)24(13)21(28)14-3-5-15(22)6-4-14/h3-8,11,25-26H,2,9-10,12H2,1H3,(H,23,27)
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n/an/a 5.40E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226644
PNG
(2-{6-chloro-1-[(4-chlorophenyl)carbonyl]-5-methoxy...)
Show SMILES COc1cc2c(CC(=O)NCCCO[N+]([O-])=O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
Show InChI InChI=1S/C22H21Cl2N3O6/c1-13-16(11-21(28)25-8-3-9-33-27(30)31)17-10-20(32-2)18(24)12-19(17)26(13)22(29)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,25,28)
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n/an/a 5.80E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226643
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H22ClN3O6/c1-14-18(13-21(27)24-10-3-11-32-26(29)30)19-12-17(31-2)8-9-20(19)25(14)22(28)15-4-6-16(23)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27)
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n/an/a 6.00E+3n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226659
PNG
(3-(2-aminoethyl)-5-methoxy-2-methylindolyl 4-chlor...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCN)c2c1
Show InChI InChI=1S/C19H19ClN2O2/c1-12-16(9-10-21)17-11-15(24-2)7-8-18(17)22(12)19(23)13-3-5-14(20)6-4-13/h3-8,11H,9-10,21H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226642
PNG
(4-chlorophenyl 5-methoxy-2-methyl-3-[2-(nitrooxy)e...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C19H17ClN2O5/c1-12-16(9-10-27-22(24)25)17-11-15(26-2)7-8-18(17)21(12)19(23)13-3-5-14(20)6-4-13/h3-8,11H,9-10H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226638
PNG
(CHEMBL237022 | N-(2-{1-[(4-chlorophenyl)carbonyl]-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNC(=O)NCCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C23H25ClN4O6/c1-15-19(10-12-26-23(30)25-11-3-13-34-28(31)32)20-14-18(33-2)8-9-21(20)27(15)22(29)16-4-6-17(24)7-5-16/h4-9,14H,3,10-13H2,1-2H3,(H2,25,26,30)
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n/an/a 1.00E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226652
PNG
(4-chlorophenyl 5-methoxy-2-methyl-3-[2-({[3-(nitro...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H24ClN3O7S/c1-15-19(10-11-24-34(30,31)13-3-12-33-26(28)29)20-14-18(32-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24H,3,10-13H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226652
PNG
(4-chlorophenyl 5-methoxy-2-methyl-3-[2-({[3-(nitro...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCNS(=O)(=O)CCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C22H24ClN3O7S/c1-15-19(10-11-24-34(30,31)13-3-12-33-26(28)29)20-14-18(32-2)8-9-21(20)25(15)22(27)16-4-6-17(23)7-5-16/h4-9,14,24H,3,10-13H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 1.40E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50029074
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-hydroxy-2-methyl...)
Show SMILES Cc1c(CC(O)=O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
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n/an/a 1.56E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226644
PNG
(2-{6-chloro-1-[(4-chlorophenyl)carbonyl]-5-methoxy...)
Show SMILES COc1cc2c(CC(=O)NCCCO[N+]([O-])=O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
Show InChI InChI=1S/C22H21Cl2N3O6/c1-13-16(11-21(28)25-8-3-9-33-27(30)31)17-10-20(32-2)18(24)12-19(17)26(13)22(29)14-4-6-15(23)7-5-14/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,25,28)
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n/an/a 1.59E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226645
PNG
(1-[(4-chlorophenyl)carbonyl]-2-methyl-3-({N-[3-(ni...)
Show SMILES Cc1c(CC(=O)NCCCO[N+]([O-])=O)c2cc(OS(N)(=O)=O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4O8S/c1-13-17(12-20(27)24-9-2-10-33-26(29)30)18-11-16(34-35(23,31)32)7-8-19(18)25(13)21(28)14-3-5-15(22)6-4-14/h3-8,11H,2,9-10,12H2,1H3,(H,24,27)(H2,23,31,32)
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n/an/a 2.63E+4n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226640
PNG
(CHEMBL400428 | phenylmethyl 2-{6-chloro-1-[(4-chlo...)
Show SMILES COc1cc2c(CC(=O)OCc3ccccc3)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl
Show InChI InChI=1S/C26H21Cl2NO4/c1-16-20(13-25(30)33-15-17-6-4-3-5-7-17)21-12-24(32-2)22(28)14-23(21)29(16)26(31)18-8-10-19(27)11-9-18/h3-12,14H,13,15H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226645
PNG
(1-[(4-chlorophenyl)carbonyl]-2-methyl-3-({N-[3-(ni...)
Show SMILES Cc1c(CC(=O)NCCCO[N+]([O-])=O)c2cc(OS(N)(=O)=O)ccc2n1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN4O8S/c1-13-17(12-20(27)24-9-2-10-33-26(29)30)18-11-16(34-35(23,31)32)7-8-19(18)25(13)21(28)14-3-5-15(22)6-4-14/h3-8,11H,2,9-10,12H2,1H3,(H,24,27)(H2,23,31,32)
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n/an/a>1.00E+5n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50226658
PNG
(CHEMBL237402 | phenylmethyl 2-{4-chloro-1-[(4-chlo...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCc3ccccc3)c2c1Cl
Show InChI InChI=1S/C26H21Cl2NO4/c1-16-20(14-23(30)33-15-17-6-4-3-5-7-17)24-21(12-13-22(32-2)25(24)28)29(16)26(31)18-8-10-19(27)11-9-18/h3-13H,14-15H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226649
PNG
((2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methy...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCOC(=O)NS(=O)(=O)NCCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C23H25ClN4O9S/c1-15-19(10-13-36-23(30)26-38(33,34)25-11-3-12-37-28(31)32)20-14-18(35-2)8-9-21(20)27(15)22(29)16-4-6-17(24)7-5-16/h4-9,14,25H,3,10-13H2,1-2H3,(H,26,30)
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n/an/a>1.00E+5n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50226660
PNG
((2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methy...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCOC(=O)NCCCO[N+]([O-])=O)c2c1
Show InChI InChI=1S/C23H24ClN3O7/c1-15-19(10-13-33-23(29)25-11-3-12-34-27(30)31)20-14-18(32-2)8-9-21(20)26(15)22(28)16-4-6-17(24)7-5-16/h4-9,14H,3,10-13H2,1-2H3,(H,25,29)
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n/an/a>1.00E+5n/an/an/an/an/an/a



NitroMed, Inc.

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production

J Med Chem 50: 6367-82 (2007)


Article DOI: 10.1021/jm0611861
BindingDB Entry DOI: 10.7270/Q2RJ4K9J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%