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PubMed code 25356789

Compile data set for download or QSAR
Found 20 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
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50400094
PNG
(CHEMBL427092)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
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1.90E+3n/an/an/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Competitive inhibition of MDH2 (unknown origin) using varying NADH level by oxaloacetate-dependent NADH oxidation based Lineweaver-Burk plot


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031520
PNG
(CHEMBL3359147)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1C1(N=N1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)OCC#C
Show InChI InChI=1S/C30H28F3N3O5/c1-2-7-40-27(39)20-3-5-24(37)23(11-20)34-26(38)16-41-25-6-4-21(12-22(25)29(35-36-29)30(31,32)33)28-13-17-8-18(14-28)10-19(9-17)15-28/h1,3-6,11-12,17-19,37H,7-10,13-16H2,(H,34,38)
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4.30E+3n/an/an/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Competitive inhibition of MDH2 (unknown origin) using varying NADH level by oxaloacetate-dependent NADH oxidation based Lineweaver-Burk plot


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031514
PNG
(CHEMBL3359141)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)C(=O)OCC#C
Show InChI InChI=1S/C28H29NO5/c1-2-9-33-27(32)21-3-8-25(30)24(13-21)29-26(31)17-34-23-6-4-22(5-7-23)28-14-18-10-19(15-28)12-20(11-18)16-28/h1,3-8,13,18-20,30H,9-12,14-17H2,(H,29,31)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50400094
PNG
(CHEMBL427092)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031520
PNG
(CHEMBL3359147)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1C1(N=N1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)OCC#C
Show InChI InChI=1S/C30H28F3N3O5/c1-2-7-40-27(39)20-3-5-24(37)23(11-20)34-26(38)16-41-25-6-4-21(12-22(25)29(35-36-29)30(31,32)33)28-13-17-8-18(14-28)10-19(9-17)15-28/h1,3-6,11-12,17-19,37H,7-10,13-16H2,(H,34,38)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031520
PNG
(CHEMBL3359147)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1C1(N=N1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)OCC#C
Show InChI InChI=1S/C30H28F3N3O5/c1-2-7-40-27(39)20-3-5-24(37)23(11-20)34-26(38)16-41-25-6-4-21(12-22(25)29(35-36-29)30(31,32)33)28-13-17-8-18(14-28)10-19(9-17)15-28/h1,3-6,11-12,17-19,37H,7-10,13-16H2,(H,34,38)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50400094
PNG
(CHEMBL427092)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031514
PNG
(CHEMBL3359141)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)C(=O)OCC#C
Show InChI InChI=1S/C28H29NO5/c1-2-9-33-27(32)21-3-8-25(30)24(13-21)29-26(31)17-34-23-6-4-22(5-7-23)28-14-18-10-19(15-28)12-20(11-18)16-28/h1,3-8,13,18-20,30H,9-12,14-17H2,(H,29,31)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031518
PNG
(CHEMBL3359145)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)OCc1ccc(cc1)C1(N=N1)C(F)(F)F)C2)C(=O)OCC#C
Show InChI InChI=1S/C38H34F3N3O7/c1-2-13-49-33(47)26-5-12-31(45)30(15-26)42-32(46)21-50-29-10-8-27(9-11-29)35-16-24-14-25(17-35)19-36(18-24,22-35)34(48)51-20-23-3-6-28(7-4-23)37(43-44-37)38(39,40)41/h1,3-12,15,24-25,45H,13-14,16-22H2,(H,42,46)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031518
PNG
(CHEMBL3359145)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)OCc1ccc(cc1)C1(N=N1)C(F)(F)F)C2)C(=O)OCC#C
Show InChI InChI=1S/C38H34F3N3O7/c1-2-13-49-33(47)26-5-12-31(45)30(15-26)42-32(46)21-50-29-10-8-27(9-11-29)35-16-24-14-25(17-35)19-36(18-24,22-35)34(48)51-20-23-3-6-28(7-4-23)37(43-44-37)38(39,40)41/h1,3-12,15,24-25,45H,13-14,16-22H2,(H,42,46)
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n/an/a 1.14E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031517
PNG
(CHEMBL3359144)
Show SMILES O=C(Nc1cccc(c1)C(=O)c1ccc(OCC#C)cc1)\C=C\Oc1ccc(cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C35H33NO4/c1-2-15-39-31-10-6-27(7-11-31)34(38)28-4-3-5-30(20-28)36-33(37)14-16-40-32-12-8-29(9-13-32)35-21-24-17-25(22-35)19-26(18-24)23-35/h1,3-14,16,20,24-26H,15,17-19,21-23H2,(H,36,37)/b16-14+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031521
PNG
(CHEMBL3359148)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccccc1C1(N=N1)C(F)(F)F)C(=O)OCC#C
Show InChI InChI=1S/C20H14F3N3O5/c1-2-9-30-18(29)12-7-8-15(27)14(10-12)24-17(28)11-31-16-6-4-3-5-13(16)19(25-26-19)20(21,22)23/h1,3-8,10,27H,9,11H2,(H,24,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031515
PNG
(CHEMBL3359142)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccccc1)C(=O)OCC#C
Show InChI InChI=1S/C18H15NO5/c1-2-10-23-18(22)13-8-9-16(20)15(11-13)19-17(21)12-24-14-6-4-3-5-7-14/h1,3-9,11,20H,10,12H2,(H,19,21)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031519
PNG
(CHEMBL3359146)
Show SMILES FC(F)(F)C1(N=N1)c1ccc(COC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(OCC#C)cc2)cc1
Show InChI InChI=1S/C29H27F3N2O3/c1-2-11-36-24-9-7-22(8-10-24)26-13-20-12-21(14-26)16-27(15-20,18-26)25(35)37-17-19-3-5-23(6-4-19)28(33-34-28)29(30,31)32/h1,3-10,20-21H,11-18H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50031516
PNG
(CHEMBL3359143)
Show SMILES O=C(COc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)Nc1cccc(c1)C(=O)c1ccc(OCC#C)cc1
Show InChI InChI=1S/C34H33NO4/c1-2-14-38-30-10-6-26(7-11-30)33(37)27-4-3-5-29(18-27)35-32(36)22-39-31-12-8-28(9-13-31)34-19-23-15-24(20-34)17-25(16-23)21-34/h1,3-13,18,23-25H,14-17,19-22H2,(H,35,36)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031519
PNG
(CHEMBL3359146)
Show SMILES FC(F)(F)C1(N=N1)c1ccc(COC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(OCC#C)cc2)cc1
Show InChI InChI=1S/C29H27F3N2O3/c1-2-11-36-24-9-7-22(8-10-24)26-13-20-12-21(14-26)16-27(15-20,18-26)25(35)37-17-19-3-5-23(6-4-19)28(33-34-28)29(30,31)32/h1,3-10,20-21H,11-18H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031517
PNG
(CHEMBL3359144)
Show SMILES O=C(Nc1cccc(c1)C(=O)c1ccc(OCC#C)cc1)\C=C\Oc1ccc(cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C35H33NO4/c1-2-15-39-31-10-6-27(7-11-31)34(38)28-4-3-5-30(20-28)36-33(37)14-16-40-32-12-8-29(9-13-32)35-21-24-17-25(22-35)19-26(18-24)23-35/h1,3-14,16,20,24-26H,15,17-19,21-23H2,(H,36,37)/b16-14+
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n/an/a>3.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031521
PNG
(CHEMBL3359148)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccccc1C1(N=N1)C(F)(F)F)C(=O)OCC#C
Show InChI InChI=1S/C20H14F3N3O5/c1-2-9-30-18(29)12-7-8-15(27)14(10-12)24-17(28)11-31-16-6-4-3-5-13(16)19(25-26-19)20(21,22)23/h1,3-8,10,27H,9,11H2,(H,24,28)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031516
PNG
(CHEMBL3359143)
Show SMILES O=C(COc1ccc(cc1)C12CC3CC(CC(C3)C1)C2)Nc1cccc(c1)C(=O)c1ccc(OCC#C)cc1
Show InChI InChI=1S/C34H33NO4/c1-2-14-38-30-10-6-26(7-11-30)33(37)27-4-3-5-29(18-27)35-32(36)22-39-31-12-8-28(9-13-31)34-19-23-15-24(20-34)17-25(16-23)21-34/h1,3-13,18,23-25H,14-17,19-22H2,(H,35,36)
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UniChem

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n/an/a>3.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50031515
PNG
(CHEMBL3359142)
Show SMILES Oc1ccc(cc1NC(=O)COc1ccccc1)C(=O)OCC#C
Show InChI InChI=1S/C18H15NO5/c1-2-10-23-18(22)13-8-9-16(20)15(11-13)19-17(21)12-24-14-6-4-3-5-7-14/h1,3-9,11,20H,10,12H2,(H,19,21)
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UniChem

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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Dongguk University-Seoul

Curated by ChEMBL


Assay Description
Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay


J Med Chem 57: 9522-38 (2014)


Article DOI: 10.1021/jm501241g
BindingDB Entry DOI: 10.7270/Q2N87CCD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%