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Compile Data Set for Download or QSAR

Found 120 hits with Last Name = 'ezawa' and Initial = 'm'   
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


(Bos taurus (Bovine))
BDBM50098068
PNG
(1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-C...)
Show SMILES CC(C)(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
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n/an/a 5.80n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098065
PNG
(1-(3-Cyano-4-isobutoxy-phenyl)-1H-pyrazole-4-carbo...)
Show SMILES CC(C)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C15H15N3O3/c1-10(2)9-21-14-4-3-13(5-11(14)6-16)18-8-12(7-17-18)15(19)20/h3-5,7-8,10H,9H2,1-2H3,(H,19,20)
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n/an/a 7.10n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098063
PNG
(1-(4-Butoxy-3-cyano-phenyl)-1H-pyrazole-4-carboxyl...)
Show SMILES CCCCOc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C15H15N3O3/c1-2-3-6-21-14-5-4-13(7-11(14)8-16)18-10-12(9-17-18)15(19)20/h4-5,7,9-10H,2-3,6H2,1H3,(H,19,20)
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n/an/a 15n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098072
PNG
(1-(3-Cyano-4-octyloxy-phenyl)-1H-pyrazole-4-carbox...)
Show SMILES CCCCCCCCOc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C19H23N3O3/c1-2-3-4-5-6-7-10-25-18-9-8-17(11-15(18)12-20)22-14-16(13-21-22)19(23)24/h8-9,11,13-14H,2-7,10H2,1H3,(H,23,24)
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n/an/a 21n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098062
PNG
(1-(4-Isobutoxy-3-nitro-phenyl)-1H-pyrazole-4-carbo...)
Show SMILES CC(C)COc1ccc(cc1[N+]([O-])=O)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C14H15N3O5/c1-9(2)8-22-13-4-3-11(5-12(13)17(20)21)16-7-10(6-15-16)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
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n/an/a 33n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098071
PNG
(1-(3-Bromo-4-isobutoxy-phenyl)-1H-pyrazole-4-carbo...)
Show SMILES CC(C)COc1ccc(cc1Br)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C14H15BrN2O3/c1-9(2)8-20-13-4-3-11(5-12(13)15)17-7-10(6-16-17)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
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n/an/a 43n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50136106
PNG
(4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1
Show InChI InChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)
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n/an/a 50n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Cyclooxygenase


(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 54n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2)


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50136109
PNG
(5-Cyclohexylidenemethyl-6-(4-methanesulfonyl-pheny...)
Show SMILES [#6]S(=O)(=O)c1ccc(cc1)-c1cc2-[#8]-[#6]-[#8]-c2cc1\[#6]=[#6]-1\[#6]-[#6]-[#6]-[#6]-[#6]-1
Show InChI InChI=1S/C21H22O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h7-13H,2-6,14H2,1H3
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n/an/a 70n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 2 (COX-2) by enzyme Assay


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50324535
PNG
(3-{[9-(Dimethylamino)nonanoyl](hydroxy)amino}propa...)
Show SMILES CN(C)CCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C14H28N2O4/c1-15(2)11-8-6-4-3-5-7-9-13(17)16(20)12-10-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)
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n/an/a 200n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50136108
PNG
(5-Cycloheptylidenemethyl-6-(4-methanesulfonyl-phen...)
Show SMILES [#6]S(=O)(=O)c1ccc(cc1)-c1cc2-[#8]-[#6]-[#8]-c2cc1\[#6]=[#6]-1/[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1
Show InChI InChI=1S/C22H24O4S/c1-27(23,24)19-10-8-17(9-11-19)20-14-22-21(25-15-26-22)13-18(20)12-16-6-4-2-3-5-7-16/h8-14H,2-7,15H2,1H3
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n/an/a 200n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM35440
PNG
(ALLOPURINOL | MLS000069453 | SMR000059083 | cid_20...)
Show SMILES O=c1[nH]cnc2n[nH]cc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 260n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 300n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098061
PNG
(1-(3-Cyano-4-methoxy-phenyl)-1H-pyrazole-4-carboxy...)
Show SMILES COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C12H9N3O3/c1-18-11-3-2-10(4-8(11)5-13)15-7-9(6-14-15)12(16)17/h2-4,6-7H,1H3,(H,16,17)
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n/an/a 460n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098069
PNG
(1-[3-Cyano-4-(2-dimethylamino-ethoxy)-phenyl]-1H-p...)
Show SMILES CN(C)CCOc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C15H16N4O3/c1-18(2)5-6-22-14-4-3-13(7-11(14)8-16)19-10-12(9-17-19)15(20)21/h3-4,7,9-10H,5-6H2,1-2H3,(H,20,21)
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n/an/a 700n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A (KDM4A)


(Homo sapiens (Human))
BDBM50324535
PNG
(3-{[9-(Dimethylamino)nonanoyl](hydroxy)amino}propa...)
Show SMILES CN(C)CCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C14H28N2O4/c1-15(2)11-8-6-4-3-5-7-9-13(17)16(20)12-10-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)
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n/an/a 800n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM4A (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50136107
PNG
((3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-be...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1C(=O)c1cccc(F)c1
Show InChI InChI=1S/C21H15FO5S/c1-28(24,25)16-7-5-13(6-8-16)17-10-19-20(27-12-26-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11H,12H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(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
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098067
PNG
(1-(4-Carboxymethoxy-3-cyano-phenyl)-1H-pyrazole-4-...)
Show SMILES OC(=O)COc1ccc(cc1C#N)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C13H9N3O5/c14-4-8-3-10(1-2-11(8)21-7-12(17)18)16-6-9(5-15-16)13(19)20/h1-3,5-6H,7H2,(H,17,18)(H,19,20)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50324535
PNG
(3-{[9-(Dimethylamino)nonanoyl](hydroxy)amino}propa...)
Show SMILES CN(C)CCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C14H28N2O4/c1-15(2)11-8-6-4-3-5-7-9-13(17)16(20)12-10-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440285
PNG
(CHEMBL2424816)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C18H27NO4/c20-17(19(23)15-14-18(21)22)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,23H,1-4,6,9-10,13-15H2,(H,21,22)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098064
PNG
(1-(3-Cyano-phenyl)-1H-pyrazole-4-carboxylic acid |...)
Show SMILES OC(=O)c1cnn(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C11H7N3O2/c12-5-8-2-1-3-10(4-8)14-7-9(6-13-14)11(15)16/h1-4,6-7H,(H,15,16)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 55: 1082-105 (2012)


Article DOI: 10.1021/jm2009925
BindingDB Entry DOI: 10.7270/Q2571D2T
More data for this
Ligand-Target Pair
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098066
PNG
(1-(3-Cyano-4-hydroxy-phenyl)-1H-pyrazole-4-carboxy...)
Show SMILES OC(=O)c1cnn(c1)-c1ccc(O)c(c1)C#N
Show InChI InChI=1S/C11H7N3O3/c12-4-7-3-9(1-2-10(7)15)14-6-8(5-13-14)11(16)17/h1-3,5-6,15H,(H,16,17)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM26113
PNG
(2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...)
Show SMILES OC(=O)c1ccnc(c1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A (KDM4A)


(Homo sapiens (Human))
BDBM26113
PNG
(2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...)
Show SMILES OC(=O)c1ccnc(c1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM4A (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Xanthine dehydrogenase


(Bos taurus (Bovine))
BDBM50098070
PNG
(1-(4-Isobutoxy-phenyl)-1H-pyrazole-4-carboxylic ac...)
Show SMILES CC(C)COc1ccc(cc1)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C14H16N2O3/c1-10(2)9-19-13-5-3-12(4-6-13)16-8-11(7-15-16)14(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Welfide Corporation

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Xanthine oxidase


Bioorg Med Chem Lett 11: 879-82 (2001)


BindingDB Entry DOI: 10.7270/Q2251HFC
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440289
PNG
(CHEMBL2424812)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCC1CC1
Show InChI InChI=1S/C15H27NO4/c17-14(16(20)12-11-15(18)19)8-6-4-2-1-3-5-7-13-9-10-13/h13,20H,1-12H2,(H,18,19)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440287
PNG
(CHEMBL2424814)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCC1CCCCC1
Show InChI InChI=1S/C18H33NO4/c20-17(19(23)15-14-18(21)22)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h16,23H,1-15H2,(H,21,22)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440292
PNG
(CHEMBL2424809)
Show SMILES CC(C)CCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C15H29NO4/c1-13(2)9-7-5-3-4-6-8-10-14(17)16(20)12-11-15(18)19/h13,20H,3-12H2,1-2H3,(H,18,19)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM26113
PNG
(2,4 PDCA | cid_10365 | pyridine carboxylate, 6a | ...)
Show SMILES OC(=O)c1ccnc(c1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 8.20E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440290
PNG
(CHEMBL2424811)
Show SMILES CCCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-12(15)14(18)11-10-13(16)17/h18H,2-11H2,1H3,(H,16,17)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 55: 1082-105 (2012)


Article DOI: 10.1021/jm2009925
BindingDB Entry DOI: 10.7270/Q2571D2T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 55: 1082-105 (2012)


Article DOI: 10.1021/jm2009925
BindingDB Entry DOI: 10.7270/Q2571D2T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


J Med Chem 55: 1082-105 (2012)


Article DOI: 10.1021/jm2009925
BindingDB Entry DOI: 10.7270/Q2571D2T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 55: 1082-105 (2012)


Article DOI: 10.1021/jm2009925
BindingDB Entry DOI: 10.7270/Q2571D2T
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50136105
PNG
(5-Benzyl-6-(4-methanesulfonyl-phenyl)-benzo[1,3]di...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1
Show InChI InChI=1S/C21H18O4S/c1-26(22,23)18-9-7-16(8-10-18)19-13-21-20(24-14-25-21)12-17(19)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 2 (COX-2) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50324535
PNG
(3-{[9-(Dimethylamino)nonanoyl](hydroxy)amino}propa...)
Show SMILES CN(C)CCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C14H28N2O4/c1-15(2)11-8-6-4-3-5-7-9-13(17)16(20)12-10-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-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
Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440286
PNG
(CHEMBL2424815)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCC1CCCCCC1
Show InChI InChI=1S/C19H35NO4/c21-18(20(24)16-15-19(22)23)14-10-4-2-1-3-7-11-17-12-8-5-6-9-13-17/h17,24H,1-16H2,(H,22,23)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM50440288
PNG
(CHEMBL2424813)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCC1CCCC1
Show InChI InChI=1S/C17H31NO4/c19-16(18(22)14-13-17(20)21)12-6-4-2-1-3-5-9-15-10-7-8-11-15/h15,22H,1-14H2,(H,20,21)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50136107
PNG
((3-Fluoro-phenyl)-[6-(4-methanesulfonyl-phenyl)-be...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1C(=O)c1cccc(F)c1
Show InChI InChI=1S/C21H15FO5S/c1-28(24,25)16-7-5-13(6-8-16)17-10-19-20(27-12-26-19)11-18(17)21(23)14-3-2-4-15(22)9-14/h2-11H,12H2,1H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50440285
PNG
(CHEMBL2424816)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCc1ccccc1
Show InChI InChI=1S/C18H27NO4/c20-17(19(23)15-14-18(21)22)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,23H,1-4,6,9-10,13-15H2,(H,21,22)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50136106
PNG
(4-(6-Benzyl-benzo[1,3]dioxol-5-yl)-benzenesulfonam...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc2OCOc2cc1Cc1ccccc1
Show InChI InChI=1S/C20H17NO4S/c21-26(22,23)17-8-6-15(7-9-17)18-12-20-19(24-13-25-20)11-16(18)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H2,21,22,23)
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n/an/a 2.50E+4n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of recombinant human Prostaglandin G/H synthase 1 (COX-1)


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50440290
PNG
(CHEMBL2424811)
Show SMILES CCCCCCCCCC(=O)N(O)CCC(O)=O
Show InChI InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-12(15)14(18)11-10-13(16)17/h18H,2-11H2,1H3,(H,16,17)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM4C (unknown origin) using H3K9me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50440288
PNG
(CHEMBL2424813)
Show SMILES ON(CCC(O)=O)C(=O)CCCCCCCCC1CCCC1
Show InChI InChI=1S/C17H31NO4/c19-16(18(22)14-13-17(20)21)12-6-4-2-1-3-5-9-15-10-7-8-11-15/h15,22H,1-14H2,(H,20,21)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM5A (unknown origin) using H3K4me3 peptide and 2-oxoglutarate as substrate after 1 hr by FDH-coupled assay


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



NitroMed, Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood


J Med Chem 46: 5484-504 (2003)


Article DOI: 10.1021/jm030268b
BindingDB Entry DOI: 10.7270/Q2FX78WK
More data for this
Ligand-Target Pair
Homo sapiens lysine demethylase 2A (KDM2A)


(Homo sapiens (Human))
BDBM26106
PNG
(CHEMBL90852 | N-oxalyl glycine, 1a | NOG | Oxalylg...)
Show SMILES OC(=O)CNC(=O)C(O)=O
Show InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
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n/an/a 4.50E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of KDM2A (unknown origin)


J Med Chem 56: 7222-31 (2013)


Article DOI: 10.1021/jm400624b
BindingDB Entry DOI: 10.7270/Q2SB475V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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