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PubMed code 18341273

Compile data set for download or QSAR
Found 16 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 D Synthase


(Homo sapiens (Human))
BDBM21625
PNG
(2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole | 2-phen...)
Show SMILES c1cc(n[nH]1)-c1cnc(s1)-c1ccccc1
Show InChI InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
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n/an/a 21n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21627
PNG
(N-[4-methyl-3-({3-[(4-methylpiperazin-1-yl)methyl]...)
Show SMILES CN1CCN(Cc2cccc(c2)C(=O)Nc2cc(NC(=O)c3cc(ns3)-c3ccccc3)ccc2C)CC1
Show InChI InChI=1S/C30H31N5O2S/c1-21-11-12-25(31-30(37)28-19-27(33-38-28)23-8-4-3-5-9-23)18-26(21)32-29(36)24-10-6-7-22(17-24)20-35-15-13-34(2)14-16-35/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,37)(H,32,36)
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n/an/a 75n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21624
PNG
(4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]a...)
Show SMILES Cc1cc(ccc1F)-c1csc(Nc2ccc(C(O)=O)c(O)c2)n1
Show InChI InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
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n/an/a 138n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21626
PNG
(3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole | 3-pheny...)
Show SMILES c1cc(n[nH]1)-c1cc(no1)-c1ccccc1
Show InChI InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
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n/an/a 920n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21616
PNG
(4-{[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino}ben...)
Show SMILES COc1ccccc1-c1csc(Nc2ccc(cc2)C(O)=O)n1
Show InChI InChI=1S/C17H14N2O3S/c1-22-15-5-3-2-4-13(15)14-10-23-17(19-14)18-12-8-6-11(7-9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
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n/an/a 994n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21628
PNG
(Pyridine-3-carboxylate | methyl 6-(3-pyridin-4-yl-...)
Show SMILES COC(=O)c1ccc(nc1)-c1nnc([nH]1)-c1ccncc1
Show InChI InChI=1S/C14H11N5O2/c1-21-14(20)10-2-3-11(16-8-10)13-17-12(18-19-13)9-4-6-15-7-5-9/h2-8H,1H3,(H,17,18,19)
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n/an/a 1.50E+3n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21629
PNG
(3-(4-methylphenyl)-5H-indeno[1,2-c]pyridazin-5-one...)
Show SMILES Cc1ccc(cc1)-c1cc2C(=O)c3ccccc3-c2nn1
Show InChI InChI=1S/C18H12N2O/c1-11-6-8-12(9-7-11)16-10-15-17(20-19-16)13-4-2-3-5-14(13)18(15)21/h2-10H,1H3
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n/an/a 3.80E+3n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21618
PNG
(3-(4-methoxyphenyl)-5H-indeno[1,2-c]pyridazin-5-on...)
Show SMILES COc1ccc(cc1)-c1cc2C(=O)c3ccccc3-c2nn1
Show InChI InChI=1S/C18H12N2O2/c1-22-12-8-6-11(7-9-12)16-10-15-17(20-19-16)13-4-2-3-5-14(13)18(15)21/h2-10H,1H3
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n/an/a 3.80E+3n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21613
PNG
(2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benz...)
Show SMILES COc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1OC
Show InChI InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
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n/an/a 1.16E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21620
PNG
(2-bromo-1-(4-methoxynaphthalen-1-yl)ethan-1-one | ...)
Show SMILES COc1ccc(C(=O)CBr)c2ccccc12
Show InChI InChI=1S/C13H11BrO2/c1-16-13-7-6-10(12(15)8-14)9-4-2-3-5-11(9)13/h2-7H,8H2,1H3
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n/an/a 1.24E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21623
PNG
(2,4-dichloro-6-(1H-pyrazol-5-yl)phenol | Phenol, 1...)
Show SMILES Oc1c(Cl)cc(Cl)cc1-c1cc[nH]n1
Show InChI InChI=1S/C9H6Cl2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)
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n/an/a 1.74E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21621
PNG
(3-(3,5-dimethyl-1H-pyrrol-2-yl)-1H-pyrazole | Pyra...)
Show SMILES Cc1cc(C)c([nH]1)-c1cc[nH]n1
Show InChI InChI=1S/C9H11N3/c1-6-5-7(2)11-9(6)8-3-4-10-12-8/h3-5,11H,1-2H3,(H,10,12)
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n/an/a 2.64E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21617
PNG
(4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-5-amin...)
Show SMILES COc1ccc(cc1OC)-c1cnn(c1N)-c1ccccc1
Show InChI InChI=1S/C17H17N3O2/c1-21-15-9-8-12(10-16(15)22-2)14-11-19-20(17(14)18)13-6-4-3-5-7-13/h3-11H,18H2,1-2H3
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n/an/a 3.30E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21622
PNG
(2-methyl-5-(1H-pyrazol-5-yl)pyridine | Pyridine, 1...)
Show SMILES Cc1ccc(cn1)-c1cc[nH]n1
Show InChI InChI=1S/C9H9N3/c1-7-2-3-8(6-10-7)9-4-5-11-12-9/h2-6H,1H3,(H,11,12)
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n/an/a 3.47E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21619
PNG
(Phenylpyridazine-3-carboxylate, 7 | ethyl 5-methox...)
Show SMILES CCOC(=O)c1cc(OC)c(nn1)-c1ccccc1
Show InChI InChI=1S/C14H14N2O3/c1-3-19-14(17)11-9-12(18-2)13(16-15-11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
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n/an/a 4.50E+4n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM21615
PNG
(1-phenyl-1H-pyrazole-4-carboxylic acid | Pyrazole,...)
Show SMILES OC(=O)c1cnn(c1)-c1ccccc1
Show InChI InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
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n/an/a 8.90E+5n/an/an/an/a7.222



AstraZeneca



Assay Description
The PGDS glutathione-S-transferase (GST) activity was measured by using MonoChloroBimane (MCB) as a chromogenic substrate. The assay was run at 384-w...


J Med Chem 51: 2178-86 (2008)


Article DOI: 10.1021/jm701509k
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%