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Compile Data Set for Download or QSAR

Found 86 hits from Dongguk University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250242
PNG
(CHEMBL4068781)
Show SMILES COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
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740n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of human MDH1 expressed in Escherichia coli using oxaloacetic acid as substrate in presence of NADH after 30 mins by double re...


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250242
PNG
(CHEMBL4068781)
Show SMILES COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
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950n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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2.85E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50241453
PNG
(1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9...)
Show SMILES CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
Show InChI InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
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3.17E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50241454
PNG
(1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-...)
Show SMILES COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
Show InChI InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
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1.20E+4n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50133593
PNG
(CHEMBL3261712)
Show SMILES COc1c(OCC=C)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C27H30O6/c1-7-12-32-22-14-21-23(18(27(22)31-6)11-9-16(4)5)26(30)24-20(33-21)13-19(28)17(25(24)29)10-8-15(2)3/h7-9,13-14,28-29H,1,10-12H2,2-6H3
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1.74E+4n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205347
PNG
(CHEMBL3947950)
Show SMILES CC1(C)C[C@@H](N(C1)c1ccn2ncc(NC(=O)c3cnccn3)c2n1)c1cc(F)ccc1F
Show InChI InChI=1/C23H21F2N7O/c1-23(2)10-19(15-9-14(24)3-4-16(15)25)31(13-23)20-5-8-32-21(30-20)17(12-28-32)29-22(33)18-11-26-6-7-27-18/h3-9,11-12,19H,10,13H2,1-2H3,(H,29,33)/t19-/s2
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n/an/a 2n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin) by ELISA


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50142026
PNG
(3-((1-methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3...)
Show SMILES Cn1cc(\C=C2/C(=O)Nc3cccnc23)c2ccccc12
Show InChI InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-
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n/an/a 3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205352
PNG
(CHEMBL3962283)
Show SMILES CCc1ncc(cc1NC(=O)Cc1ccc(cc1)C(F)(F)F)C(=O)C1CC([C@@H](C)CO)c2ncncc12
Show InChI InChI=1/C27H27F3N4O3/c1-3-22-23(34-24(36)8-16-4-6-18(7-5-16)27(28,29)30)9-17(11-32-22)26(37)20-10-19(15(2)13-35)25-21(20)12-31-14-33-25/h4-7,9,11-12,14-15,19-20,35H,3,8,10,13H2,1-2H3,(H,34,36)/t15-,19?,20?/s2
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n/an/a 13n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced response measured after 1 hr by beta-galactosidase assay


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205351
PNG
(CHEMBL3977213)
Show SMILES Nc1ccc(Cc2cccc(NC(=O)N3CCN(C3=O)c3ccccc3)c2)cn1
Show InChI InChI=1S/C22H21N5O2/c23-20-10-9-17(15-24-20)13-16-5-4-6-18(14-16)25-21(28)27-12-11-26(22(27)29)19-7-2-1-3-8-19/h1-10,14-15H,11-13H2,(H2,23,24)(H,25,28)
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n/an/a 20n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205346
PNG
(CHEMBL1576753)
Show SMILES COc1ccccc1\C=C\C(=O)Nc1nc(N)n(n1)-c1ccccc1
Show InChI InChI=1S/C18H17N5O2/c1-25-15-10-6-5-7-13(15)11-12-16(24)20-18-21-17(19)23(22-18)14-8-3-2-4-9-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-11+
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n/an/a 27n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205348
PNG
(CHEMBL3934778)
Show SMILES COc1ncc(cc1NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C1CC(C(C)C)c2ncncc12
Show InChI InChI=1/C24H23Cl2N5O3/c1-12(2)17-8-18(19-10-27-11-29-21(17)19)22(32)13-4-20(23(34-3)28-9-13)31-24(33)30-16-6-14(25)5-15(26)7-16/h4-7,9-12,17-18H,8H2,1-3H3,(H2,30,31,33)
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n/an/a 48n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced response measured after 1 hr by beta-galactosidase assay


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205344
PNG
(CHEMBL3934925)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3N4CCCCC4C(=O)Nc3c2)CC1
Show InChI InChI=1/C27H34ClN5O2/c1-19-6-8-21(28)18-25(19)32-15-13-31(14-16-32)11-4-10-29-26(34)20-7-9-23-22(17-20)30-27(35)24-5-2-3-12-33(23)24/h6-9,17-18,24H,2-5,10-16H2,1H3,(H,29,34)(H,30,35)
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n/an/a 85n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205349
PNG
(CHEMBL3901355)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccccc2O)c(O)c1
Show InChI InChI=1S/C14H12N2O4/c17-10-6-5-9(13(19)7-10)8-15-16-14(20)11-3-1-2-4-12(11)18/h1-8,17-19H,(H,16,20)/b15-8+
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n/an/a 232n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM67668
PNG
((6E)-6-[4-(4-hydroxyanilino)-1H-quinazolin-2-ylide...)
Show SMILES Oc1ccc(Nc2nc(nc3ccccc23)-c2ccccc2O)cc1
Show InChI InChI=1S/C20H15N3O2/c24-14-11-9-13(10-12-14)21-19-15-5-1-3-7-17(15)22-20(23-19)16-6-2-4-8-18(16)25/h1-12,24-25H,(H,21,22,23)
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n/an/a 303n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205345
PNG
(CHEMBL3964231)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccccc2O)c(O)c1O
Show InChI InChI=1S/C14H12N2O5/c17-10-4-2-1-3-9(10)14(21)16-15-7-8-5-6-11(18)13(20)12(8)19/h1-7,17-20H,(H,16,21)/b15-7+
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n/an/a 380n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50400095
PNG
(CHEMBL2178407)
Show SMILES COC(=O)c1cccc(NC(=O)\C=C\Oc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C27H29NO4/c1-31-26(30)21-3-2-4-23(14-21)28-25(29)9-10-32-24-7-5-22(6-8-24)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-10,14,18-20H,11-13,15-17H2,1H3,(H,28,29)/b10-9+
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n/an/a 740n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


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


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250223
PNG
(CHEMBL4096306)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2cc(ccc2O)C(=O)OCC#C)cc1
Show InChI InChI=1S/C26H31NO5/c1-7-14-31-24(30)18-8-13-22(28)21(15-18)27-23(29)16-32-20-11-9-19(10-12-20)26(5,6)17-25(2,3)4/h1,8-13,15,28H,14,16-17H2,2-6H3,(H,27,29)
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n/an/a 920n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250242
PNG
(CHEMBL4068781)
Show SMILES COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250242
PNG
(CHEMBL4068781)
Show SMILES COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50250242
PNG
(CHEMBL4068781)
Show SMILES COC(=O)c1cccc(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


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


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(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 1.10E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of MDH1 (unknown origin)


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250221
PNG
(CHEMBL4080721)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO5/c1-25(2,3)17-26(4,5)19-10-12-20(13-11-19)32-15-7-8-23(29)27-21-16-18(24(30)31-6)9-14-22(21)28/h9-14,16,28H,7-8,15,17H2,1-6H3,(H,27,29)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250244
PNG
(CHEMBL4091027)
Show SMILES COC(=O)c1cccc(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-25(2,3)18-26(4,5)20-12-14-22(15-13-20)31-16-8-11-23(28)27-21-10-7-9-19(17-21)24(29)30-6/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3,(H,27,28)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250235
PNG
(CHEMBL4065526)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C24H31NO5/c1-23(2,3)15-24(4,5)17-8-10-18(11-9-17)30-14-21(27)25-19-13-16(22(28)29-6)7-12-20(19)26/h7-13,26H,14-15H2,1-6H3,(H,25,27)
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n/an/a 1.14E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250244
PNG
(CHEMBL4091027)
Show SMILES COC(=O)c1cccc(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-25(2,3)18-26(4,5)20-12-14-22(15-13-20)31-16-8-11-23(28)27-21-10-7-9-19(17-21)24(29)30-6/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3,(H,27,28)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250220
PNG
(CHEMBL4098767)
Show SMILES COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C28H33NO4/c1-27(2,26(31)29-23-6-4-5-21(14-23)25(30)32-3)33-24-9-7-22(8-10-24)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-10,14,18-20H,11-13,15-17H2,1-3H3,(H,29,31)
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n/an/a 1.31E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250243
PNG
(CHEMBL4074947)
Show SMILES COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-24(2,3)17-25(4,5)19-12-14-21(15-13-19)31-26(6,7)23(29)27-20-11-9-10-18(16-20)22(28)30-8/h9-16H,17H2,1-8H3,(H,27,29)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250220
PNG
(CHEMBL4098767)
Show SMILES COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(cc2)C23CC4CC(CC(C4)C2)C3)c1
Show InChI InChI=1S/C28H33NO4/c1-27(2,26(31)29-23-6-4-5-21(14-23)25(30)32-3)33-24-9-7-22(8-10-24)28-15-18-11-19(16-28)13-20(12-18)17-28/h4-10,14,18-20H,11-13,15-17H2,1-3H3,(H,29,31)
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n/an/a 1.36E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50250244
PNG
(CHEMBL4091027)
Show SMILES COC(=O)c1cccc(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-25(2,3)18-26(4,5)20-12-14-22(15-13-20)31-16-8-11-23(28)27-21-10-7-9-19(17-21)24(29)30-6/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3,(H,27,28)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


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


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250243
PNG
(CHEMBL4074947)
Show SMILES COC(=O)c1cccc(NC(=O)C(C)(C)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO4/c1-24(2,3)17-25(4,5)19-12-14-21(15-13-19)31-26(6,7)23(29)27-20-11-9-10-18(16-20)22(28)30-8/h9-16H,17H2,1-8H3,(H,27,29)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250227
PNG
(CHEMBL4073085)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H28F3NO2/c1-21(2,3)15-22(4,5)16-8-12-19(13-9-16)29-14-20(28)27-18-10-6-17(7-11-18)23(24,25)26/h6-13H,14-15H2,1-5H3,(H,27,28)
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n/an/a 1.53E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250218
PNG
(CHEMBL4074694)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO5/c1-24(2,3)16-25(4,5)18-8-10-19(11-9-18)31-14-13-22(28)26-20-15-17(23(29)30-6)7-12-21(20)27/h7-12,15,27H,13-14,16H2,1-6H3,(H,26,28)
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n/an/a 1.54E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250230
PNG
(CHEMBL4087903)
Show SMILES COC(=O)c1ccc(OCC#C)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C27H33NO5/c1-8-15-32-23-14-9-19(25(30)31-7)16-22(23)28-24(29)17-33-21-12-10-20(11-13-21)27(5,6)18-26(2,3)4/h1,9-14,16H,15,17-18H2,2-7H3,(H,28,29)
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n/an/a 1.69E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250235
PNG
(CHEMBL4065526)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C24H31NO5/c1-23(2,3)15-24(4,5)17-8-10-18(11-9-17)30-14-21(27)25-19-13-16(22(28)29-6)7-12-20(19)26/h7-13,26H,14-15H2,1-6H3,(H,25,27)
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n/an/a 1.89E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250231
PNG
(CHEMBL4068233)
Show SMILES COC(=O)c1ccc(OC)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO5/c1-24(2,3)16-25(4,5)18-9-11-19(12-10-18)31-15-22(27)26-20-14-17(23(28)30-7)8-13-21(20)29-6/h8-14H,15-16H2,1-7H3,(H,26,27)
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n/an/a 2.27E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250230
PNG
(CHEMBL4087903)
Show SMILES COC(=O)c1ccc(OCC#C)c(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C27H33NO5/c1-8-15-32-23-14-9-19(25(30)31-7)16-22(23)28-24(29)17-33-21-12-10-20(11-13-21)27(5,6)18-26(2,3)4/h1,9-14,16H,15,17-18H2,2-7H3,(H,28,29)
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n/an/a 2.43E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 2.45E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of human MDH2 using oxaloacetic acid as substrate in presence of NADH after 30 mins by double reciprocal plot analysis


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50205350
PNG
(CHEMBL391411)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccccc2O)cc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-4-2-1-3-10(11)14(20)16-15-8-9-5-6-12(18)13(19)7-9/h1-8,17-19H,(H,16,20)/b15-8+
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n/an/a 2.55E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250226
PNG
(CHEMBL4099949)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1
Show InChI InChI=1S/C27H39N3O2/c1-26(2,3)20-27(4,5)21-7-13-24(14-8-21)32-19-25(31)28-22-9-11-23(12-10-22)30-17-15-29(6)16-18-30/h7-14H,15-20H2,1-6H3,(H,28,31)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250226
PNG
(CHEMBL4099949)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)cc1
Show InChI InChI=1S/C27H39N3O2/c1-26(2,3)20-27(4,5)21-7-13-24(14-8-21)32-19-25(31)28-22-9-11-23(12-10-22)30-17-15-29(6)16-18-30/h7-14H,15-20H2,1-6H3,(H,28,31)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250219
PNG
(CHEMBL4095380)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)C(C)(C)Oc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO5/c1-24(2,3)16-25(4,5)18-10-12-19(13-11-18)32-26(6,7)23(30)27-20-15-17(22(29)31-8)9-14-21(20)28/h9-15,28H,16H2,1-8H3,(H,27,30)
PDB
MMDB

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n/an/a 3.00E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250227
PNG
(CHEMBL4073085)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H28F3NO2/c1-21(2,3)15-22(4,5)16-8-12-19(13-9-16)29-14-20(28)27-18-10-6-17(7-11-18)23(24,25)26/h6-13H,14-15H2,1-5H3,(H,27,28)
PDB
MMDB

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n/an/a 3.44E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250218
PNG
(CHEMBL4074694)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)CCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C25H33NO5/c1-24(2,3)16-25(4,5)18-8-10-19(11-9-18)31-14-13-22(28)26-20-15-17(23(29)30-6)7-12-21(20)27/h7-12,15,27H,13-14,16H2,1-6H3,(H,26,28)
PDB
MMDB

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n/an/a 4.60E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250245
PNG
(CHEMBL4086789)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1
Show InChI InChI=1S/C28H37F3N2O2/c1-26(2,3)20-27(4,5)22-10-12-24(13-11-22)35-19-25(34)33-16-14-32(15-17-33)18-21-6-8-23(9-7-21)28(29,30)31/h6-13H,14-20H2,1-5H3
PDB
MMDB

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n/an/a 4.74E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250221
PNG
(CHEMBL4080721)
Show SMILES COC(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C26H35NO5/c1-25(2,3)17-26(4,5)19-10-12-20(13-11-19)32-15-7-8-23(29)27-21-16-18(24(30)31-6)9-14-22(21)28/h9-14,16,28H,7-8,15,17H2,1-6H3,(H,27,29)
PDB
MMDB

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n/an/a 5.16E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250245
PNG
(CHEMBL4086789)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)cc1
Show InChI InChI=1S/C28H37F3N2O2/c1-26(2,3)20-27(4,5)22-10-12-24(13-11-22)35-19-25(34)33-16-14-32(15-17-33)18-21-6-8-23(9-7-21)28(29,30)31/h6-13H,14-20H2,1-5H3
PDB
MMDB

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n/an/a 5.40E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens (Human))
BDBM50250223
PNG
(CHEMBL4096306)
Show SMILES CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2cc(ccc2O)C(=O)OCC#C)cc1
Show InChI InChI=1S/C26H31NO5/c1-7-14-31-24(30)18-8-13-22(28)21(15-18)27-23(29)16-32-20-11-9-19(10-12-20)26(5,6)17-25(2,3)4/h1,8-13,15,28H,14,16-17H2,2-6H3,(H,27,29)
PDB
MMDB

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n/an/a 5.88E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(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)
PDB
MMDB

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n/an/a 6.30E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of MDH2 (unknown origin)


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
Malate dehydrogenase cytoplasmic


(Homo sapiens (Human))
BDBM50250236
PNG
(CHEMBL4105436)
Show SMILES COC(=O)c1cccc(NC(=O)COc2ccc(cc2)C(C)(C)CC(C)(C)C)c1
Show InChI InChI=1S/C24H31NO4/c1-23(2,3)16-24(4,5)18-10-12-20(13-11-18)29-15-21(26)25-19-9-7-8-17(14-19)22(27)28-6/h7-14H,15-16H2,1-6H3,(H,25,26)
PDB
MMDB

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n/an/a 6.65E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay


J Med Chem 60: 8631-8646 (2017)

More data for this
Ligand-Target Pair
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