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PubMed code 19719236

Compile data set for download or QSAR
Found 23 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
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295043
PNG
((E)-12-Nitrooctadec-12-enoic Acid | CHEMBL549351)
Show SMILES CCCCC\C=C(/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 39n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295044
PNG
((E)-13-Nitrooctadec-12-enoic Acid | CHEMBL540732)
Show SMILES CCCCC\C(=C/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-11-14-17(19(22)23)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 190n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 250n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
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n/an/a 410n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295046
PNG
((E)-10-Nitrohexadec-9-enoic Acid | CHEMBL564368)
Show SMILES CCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)/b15-13+
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n/an/a 630n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295047
PNG
((E)-9-Nitrohexadec-9-enoicAcid | CHEMBL560513)
Show SMILES CCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-6-9-12-15(17(20)21)13-10-7-5-8-11-14-16(18)19/h12H,2-11,13-14H2,1H3,(H,18,19)/b15-12+
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n/an/a 830n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295048
PNG
((E)-9-nitrooctadec-9-enoic acid | CHEMBL550762 | N...)
Show SMILES CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 980n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295044
PNG
((E)-13-Nitrooctadec-12-enoic Acid | CHEMBL540732)
Show SMILES CCCCC\C(=C/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-11-14-17(19(22)23)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295043
PNG
((E)-12-Nitrooctadec-12-enoic Acid | CHEMBL549351)
Show SMILES CCCCC\C=C(/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295049
PNG
((E)-10-nitrooctadec-9-enoic acid | CHEMBL561371)
Show SMILES CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 1.61E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295050
PNG
((E)-5-Nitrooctadec-5-enoic Acid | CHEMBL561776)
Show SMILES CCCCCCCCCCCC\C=C(/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19(22)23)15-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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n/an/a 1.68E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295051
PNG
((E)-6-Nitrooctadec-5-enoic Acid | CHEMBL569372)
Show SMILES CCCCCCCCCCCC\C(=C/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(22)23)15-12-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a 1.72E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
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n/an/a 9.60E+3n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295047
PNG
((E)-9-Nitrohexadec-9-enoicAcid | CHEMBL560513)
Show SMILES CCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-6-9-12-15(17(20)21)13-10-7-5-8-11-14-16(18)19/h12H,2-11,13-14H2,1H3,(H,18,19)/b15-12+
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Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295051
PNG
((E)-6-Nitrooctadec-5-enoic Acid | CHEMBL569372)
Show SMILES CCCCCCCCCCCC\C(=C/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17(19(22)23)15-12-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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n/an/a>1.50E+4n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295048
PNG
((E)-9-nitrooctadec-9-enoic acid | CHEMBL550762 | N...)
Show SMILES CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295049
PNG
((E)-10-nitrooctadec-9-enoic acid | CHEMBL561371)
Show SMILES CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295046
PNG
((E)-10-Nitrohexadec-9-enoic Acid | CHEMBL564368)
Show SMILES CCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)/b15-13+
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Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50295050
PNG
((E)-5-Nitrooctadec-5-enoic Acid | CHEMBL561776)
Show SMILES CCCCCCCCCCCC\C=C(/CCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19(22)23)15-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
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Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
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n/an/an/an/a 45n/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Activation of PPARgamma


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295044
PNG
((E)-13-Nitrooctadec-12-enoic Acid | CHEMBL540732)
Show SMILES CCCCC\C(=C/CCCCCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H33NO4/c1-2-3-11-14-17(19(22)23)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+
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Article
PubMed
n/an/an/an/a 620n/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Activation of PPARgamma


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
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n/an/an/an/a 70n/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Activation of human PPARgamma-dependent transcription expressed in human MCF7 cells assessed as induction of PPRE-reporter gene expression after 24 h...


J Med Chem 52: 4631-9 (2009)


Article DOI: 10.1021/jm900326c
BindingDB Entry DOI: 10.7270/Q2HQ3ZXB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%