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Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'lundquist' and Initial = 'b'   
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
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM26193
PNG
(2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...)
Show SMILES OC(=O)c1ccccc1O
Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
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 1.00E+8n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Reversible inhibition of bovine xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449101
PNG
(CHEMBL3127130)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C16H15N5O2/c1-9(2)8-23-13-4-3-10(5-11(13)6-17)14-12(7-18)15(22)21-16(19)20-14/h3-5,9H,8H2,1-2H3,(H3,19,20,21,22)
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n/an/a 0.501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449100
PNG
(CHEMBL3127135)
Show SMILES Nc1nc(-c2ccc(OCC3CCOC3)c(OC(F)(F)F)c2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C17H15F3N4O4/c18-17(19,20)28-13-5-10(14-11(6-21)15(25)24-16(22)23-14)1-2-12(13)27-8-9-3-4-26-7-9/h1-2,5,9H,3-4,7-8H2,(H3,22,23,24,25)
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n/an/a 0.631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449104
PNG
(CHEMBL3127117)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449106
PNG
(CHEMBL3127137)
Show SMILES CC(C)COc1ccc(cc1C(F)(F)F)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C16H15F3N4O2/c1-8(2)7-25-12-4-3-9(5-11(12)16(17,18)19)13-10(6-20)14(24)23-15(21)22-13/h3-5,8H,7H2,1-2H3,(H3,21,22,23,24)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449108
PNG
(CHEMBL3127134)
Show SMILES Nc1nc(-c2ccc(OCC3CC3)c(c2)C#N)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C16H13N5O2/c17-6-11-5-10(3-4-13(11)23-8-9-1-2-9)14-12(7-18)15(22)21-16(19)20-14/h3-5,9H,1-2,8H2,(H3,19,20,21,22)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50320491
PNG
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449111
PNG
(CHEMBL3127131)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(N)[nH]c(=O)c1Cl
Show InChI InChI=1S/C15H15ClN4O2/c1-8(2)7-22-11-4-3-9(5-10(11)6-17)13-12(16)14(21)20-15(18)19-13/h3-5,8H,7H2,1-2H3,(H3,18,19,20,21)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449099
PNG
(CHEMBL3127114)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(c1)C#N
Show InChI InChI=1S/C16H15ClN4O3/c17-13-14(20-16(19)21-15(13)22)10-1-2-12(11(5-10)6-18)24-8-9-3-4-23-7-9/h1-2,5,9H,3-4,7-8H2,(H3,19,20,21,22)
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Rattus norvegicus)		BDBM50320491
PNG
(2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE...)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
Show InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449109
PNG
(CHEMBL3127133)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCCCCO)c(c1)C#N
Show InChI InChI=1S/C15H15ClN4O3/c16-12-13(19-15(18)20-14(12)22)9-3-4-11(10(7-9)8-17)23-6-2-1-5-21/h3-4,7,21H,1-2,5-6H2,(H3,18,19,20,22)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449105
PNG
(CHEMBL3127115)
Show SMILES Cc1cc(cc(C#N)c1OCC1CCOC1)-c1nc(N)[nH]c(=O)c1Cl
Show InChI InChI=1S/C17H17ClN4O3/c1-9-4-11(14-13(18)16(23)22-17(20)21-14)5-12(6-19)15(9)25-8-10-2-3-24-7-10/h4-5,10H,2-3,7-8H2,1H3,(H3,20,21,22,23)
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n/an/a 6.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449098
PNG
(CHEMBL3127116)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O3/c17-12-13(22-15(21)23-14(12)24)9-1-2-11(10(5-9)16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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n/an/a 6.30n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Rattus norvegicus)		BDBM50449104
PNG
(CHEMBL3127117)
Show SMILES Nc1nc(c(Cl)c(=O)[nH]1)-c1ccc(OCC2CCOC2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
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n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449107
PNG
(CHEMBL3127136)
Show SMILES CC(C)(C)COc1ccc(cc1OC(F)(F)F)-c1nc(N)[nH]c(=O)c1C#N
Show InChI InChI=1S/C17H17F3N4O3/c1-16(2,3)8-26-11-5-4-9(6-12(11)27-17(18,19)20)13-10(7-21)14(25)24-15(22)23-13/h4-6H,8H2,1-3H3,(H3,22,23,24,25)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50402272
PNG
(CHEMBL2205509)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C15H16N4O2/c1-9(2)8-21-13-4-3-10(5-11(13)7-16)12-6-14(20)19-15(17)18-12/h3-6,9H,8H2,1-2H3,(H3,17,18,19,20)
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50449133
PNG
(CHEMBL3127139)
Show SMILES c1ccc(cc1)-c1nn2c(nnc2s1)-c1cnccn1
Show InChI InChI=1S/C13H8N6S/c1-2-4-9(5-3-1)12-18-19-11(16-17-13(19)20-12)10-8-14-6-7-15-10/h1-8H
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of bovine xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449117
PNG
(CHEMBL3127124)
Show SMILES Cc1cc(cc(c1)-c1cc(=O)[nH]c(N)n1)C#N
Show InChI InChI=1S/C12H10N4O/c1-7-2-8(6-13)4-9(3-7)10-5-11(17)16-12(14)15-10/h2-5H,1H3,(H3,14,15,16,17)
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449119
PNG
(CHEMBL3127122)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C11H8F3N3O2/c12-11(13,14)19-7-3-1-2-6(4-7)8-5-9(18)17-10(15)16-8/h1-5H,(H3,15,16,17,18)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449114
PNG
(CHEMBL3127127)
Show SMILES CC(C)(C)COc1ccc(cc1)-c1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C15H19N3O2/c1-15(2,3)9-20-11-6-4-10(5-7-11)12-8-13(19)18-14(16)17-12/h4-8H,9H2,1-3H3,(H3,16,17,18,19)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))		BDBM50449103
PNG
(CHEMBL3127140)
Show SMILES FC(F)(F)c1cccc(c1)-c1cn2c(cc[nH]c2=O)n1
Show InChI InChI=1S/C13H8F3N3O/c14-13(15,16)9-3-1-2-8(6-9)10-7-19-11(18-10)4-5-17-12(19)20/h1-7H,(H,17,20)
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n/an/a 398n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of bovine xanthine oxidase

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449112
PNG
(CHEMBL3127129)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(OCC2CCOC2)cc1
Show InChI InChI=1S/C15H17N3O3/c16-15-17-13(7-14(19)18-15)11-1-3-12(4-2-11)21-9-10-5-6-20-8-10/h1-4,7,10H,5-6,8-9H2,(H3,16,17,18,19)
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50402288
PNG
(CHEMBL2205498)
Show SMILES CC(C)COc1ccc(cc1)-c1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C14H17N3O2/c1-9(2)8-19-11-5-3-10(4-6-11)12-7-13(18)17-14(15)16-12/h3-7,9H,8H2,1-2H3,(H3,15,16,17,18)
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449102
PNG
(CHEMBL3127138)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C12H12N4O2/c1-7(17)14-9-4-2-8(3-5-9)10-6-11(18)16-12(13)15-10/h2-6H,1H3,(H,14,17)(H3,13,15,16,18)
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 ...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449110
PNG
(CHEMBL3127132)
Show SMILES CNc1nc(-c2ccc(OCC(C)C)c(c2)C#N)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C17H17N5O2/c1-10(2)9-24-14-5-4-11(6-12(14)7-18)15-13(8-19)16(23)22-17(20-3)21-15/h4-6,10H,9H2,1-3H3,(H2,20,21,22,23)
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449120
PNG
(CHEMBL3127121)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C11H8F3N3O/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(18)17-10(15)16-8/h1-5H,(H3,15,16,17,18)
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n/an/a 631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449116
PNG
(CHEMBL3127125)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1cc(cc(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C12H7F3N4O/c13-12(14,15)8-2-6(5-16)1-7(3-8)9-4-10(20)19-11(17)18-9/h1-4H,(H3,17,18,19,20)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449126
PNG
(CHEMBL301856)
Show SMILES Nc1nc(-c2ccccc2)c(Cl)c(=O)[nH]1
Show InChI InChI=1S/C10H8ClN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449124
PNG
(CHEMBL563498)
Show SMILES Nc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C11H8N4O/c12-6-8-9(7-4-2-1-3-5-7)14-11(13)15-10(8)16/h1-5H,(H3,13,14,15,16)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449121
PNG
(CHEMBL3127120)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1cccc(c1)C#N
Show InChI InChI=1S/C11H8N4O/c12-6-7-2-1-3-8(4-7)9-5-10(16)15-11(13)14-9/h1-5H,(H3,13,14,15,16)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449115
PNG
(CHEMBL3127126)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C17H15N3O2/c18-17-19-15(10-16(21)20-17)13-6-8-14(9-7-13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H3,18,19,20,21)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449135
PNG
(CHEMBL3127141)
Show SMILES Brc1ccc(cc1)-c1cn2c(n1)nc[nH]c2=O
Show InChI InChI=1S/C11H7BrN4O/c12-8-3-1-7(2-4-8)9-5-16-10(15-9)13-6-14-11(16)17/h1-6H,(H,13,14,15,17)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449113
PNG
(CHEMBL3127128)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccc(OCCCCO)cc1
Show InChI InChI=1S/C14H17N3O3/c15-14-16-12(9-13(19)17-14)10-3-5-11(6-4-10)20-8-2-1-7-18/h3-6,9,18H,1-2,7-8H2,(H3,15,16,17,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449125
PNG
(Bropirimine | U-54461)
Show SMILES Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1
Show InChI InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449122
PNG
(CHEMBL3127119)
Show SMILES Nc1nc(-c2ccccc2)c(-c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C16H13N3O/c17-16-18-14(12-9-5-2-6-10-12)13(15(20)19-16)11-7-3-1-4-8-11/h1-10H,(H3,17,18,19,20)
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n/an/a 1.26E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449132
PNG
(CHEMBL3127142)
Show SMILES CNc1nc(cc(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C11H11N3O/c1-12-11-13-9(7-10(15)14-11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14,15)
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n/an/a 7.94E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449118
PNG
(CHEMBL3127123)
Show SMILES Cc1cccc(c1)-c1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C11H11N3O/c1-7-3-2-4-8(5-7)9-6-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
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n/an/a 1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Hematopoietic 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
BindingDB Entry DOI: 10.7270/Q2Z036FR
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449127
PNG
(CHEMBL3127118)
Show SMILES Nc1nc(-c2ccccc2)c(F)c(=O)[nH]1
Show InChI InChI=1S/C10H8FN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
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n/an/a 1.26E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449136
PNG
(CHEMBL288959)
Show SMILES Nc1nc(cc(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C10H9N3O/c11-10-12-8(6-9(14)13-10)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)
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n/an/a 1.58E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))		BDBM50449131
PNG
(CHEMBL3127143)
Show SMILES O=c1cc(nc(NCc2ccccc2)[nH]1)-c1ccccc1
Show InChI InChI=1S/C17H15N3O/c21-16-11-15(14-9-5-2-6-10-14)19-17(20-16)18-12-13-7-3-1-4-8-13/h1-11H,12H2,(H2,18,19,20,21)
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n/an/a 1.58E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotomet...

Bioorg Med Chem Lett 24: 1315-21 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.050
BindingDB Entry DOI: 10.7270/Q2V69M3N
More data for this
Ligand-Target Pair
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