BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 404.5
BDBM50300044
Wt: 376.4
BDBM50300045
Wt: 362.4
BDBM50300046
Wt: 348.3
BDBM50300047
Wt: 334.3
BDBM50300048
Wt: 320.3
BDBM50300049
Wt: 352.4
BDBM50300052
Wt: 368.4
BDBM50300056
Wt: 352.4
BDBM50300057
Wt: 406.3
BDBM50300058
Wt: 394.5
BDBM50300059
Wt: 372.8
BDBM50300060
Wt: 306.3
BDBM50300061
Wt: 325.3
BDBM50031515
Wt: 399.7
BDBM50052254
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 55 hits in this display   
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
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Genentech



Assay Description
LDHA, LDHB, LDHC, MDH1 and MDH2 enzymatic assays have been described in detail previously [Dragovich, P.S. et al, Bioorg. Med. Chem. Lett. 24:3764-37...


Nat Chem Biol 12: 779-86 (2016)


Article DOI: 10.1038/nchembio.2143
BindingDB Entry DOI: 10.7270/Q2W95800
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHA (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A by biochemical assay


Bioorg Med Chem Lett 25: 75-82 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.008
BindingDB Entry DOI: 10.7270/Q2BR8TXC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300059
PNG
(5-Benzyl-9-tert-butyl-7,12-dihydroindolo[3,2-d][1]...)
Show SMILES CC(C)(C)c1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C27H26N2O/c1-27(2,3)19-13-14-23-21(15-19)22-16-25(30)29(17-18-9-5-4-6-10-18)24-12-8-7-11-20(24)26(22)28-23/h4-15,28H,16-17H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300060
PNG
(5-Benzyl-9-chloro-7,12-dihydroindolo[3,2-d][1]benz...)
Show SMILES Clc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17ClN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300044
PNG
(CHEMBL578640 | Octyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCCCCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C25H28N2O3/c1-2-3-4-5-6-9-14-30-25(29)17-12-13-22-19(15-17)20-16-23(28)26-21-11-8-7-10-18(21)24(20)27-22/h7-8,10-13,15,27H,2-6,9,14,16H2,1H3,(H,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300061
PNG
(CHEMBL582893 | Methyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES COC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C18H14N2O3/c1-23-18(22)10-6-7-15-12(8-10)13-9-16(21)19-14-5-3-2-4-11(14)17(13)20-15/h2-8,20H,9H2,1H3,(H,19,21)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300058
PNG
(5-Benzyl-9-trifluoromethyl-7,12-dihydroindolo[3,2-...)
Show SMILES FC(F)(F)c1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H17F3N2O/c25-24(26,27)16-10-11-20-18(12-16)19-13-22(30)29(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)28-20/h1-12,28H,13-14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300045
PNG
(CHEMBL575107 | Hexyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C23H24N2O3/c1-2-3-4-7-12-28-23(27)15-10-11-20-17(13-15)18-14-21(26)24-19-9-6-5-8-16(19)22(18)25-20/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,24,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300046
PNG
(CHEMBL583199 | Pentyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES CCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C22H22N2O3/c1-2-3-6-11-27-22(26)14-9-10-19-16(12-14)17-13-20(25)23-18-8-5-4-7-15(18)21(17)24-19/h4-5,7-10,12,24H,2-3,6,11,13H2,1H3,(H,23,25)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Lactate dehydrogenase B (LDHB)


(Homo sapiens (human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 4.40E+3n/an/an/an/an/an/a



Genentech



Assay Description
LDHA, LDHB, LDHC, MDH1 and MDH2 enzymatic assays have been described in detail previously [Dragovich, P.S. et al, Bioorg. Med. Chem. Lett. 24:3764-37...


Nat Chem Biol 12: 779-86 (2016)


Article DOI: 10.1038/nchembio.2143
BindingDB Entry DOI: 10.7270/Q2W95800
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300048
PNG
(CHEMBL573145 | Propyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES CCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C20H18N2O3/c1-2-9-25-20(24)12-7-8-17-14(10-12)15-11-18(23)21-16-6-4-3-5-13(16)19(15)22-17/h3-8,10,22H,2,9,11H2,1H3,(H,21,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300057
PNG
(5-Benzyl-9-methyl-7,12-dihydroindolo[3,2-d][1]benz...)
Show SMILES Cc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H20N2O/c1-16-11-12-21-19(13-16)20-14-23(27)26(15-17-7-3-2-4-8-17)22-10-6-5-9-18(22)24(20)25-21/h2-13,25H,14-15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Lactate dehydrogenase B (LDHB)


(Homo sapiens (human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.90E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of LDHB (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300045
PNG
(CHEMBL575107 | Hexyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C23H24N2O3/c1-2-3-4-7-12-28-23(27)15-10-11-20-17(13-15)18-14-21(26)24-19-9-6-5-8-16(19)22(18)25-20/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,24,26)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300061
PNG
(CHEMBL582893 | Methyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES COC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C18H14N2O3/c1-23-18(22)10-6-7-15-12(8-10)13-9-16(21)19-14-5-3-2-4-11(14)17(13)20-15/h2-8,20H,9H2,1H3,(H,19,21)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300047
PNG
(Butyl 6-oxo-5,6,7,12-tetrahydroindolo[3,2-d][1]ben...)
Show SMILES CCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C21H20N2O3/c1-2-3-10-26-21(25)13-8-9-18-15(11-13)16-12-19(24)22-17-7-5-4-6-14(17)20(16)23-18/h4-9,11,23H,2-3,10,12H2,1H3,(H,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300058
PNG
(5-Benzyl-9-trifluoromethyl-7,12-dihydroindolo[3,2-...)
Show SMILES FC(F)(F)c1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H17F3N2O/c25-24(26,27)16-10-11-20-18(12-16)19-13-22(30)29(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)28-20/h1-12,28H,13-14H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300059
PNG
(5-Benzyl-9-tert-butyl-7,12-dihydroindolo[3,2-d][1]...)
Show SMILES CC(C)(C)c1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C27H26N2O/c1-27(2,3)19-13-14-23-21(15-19)22-16-25(30)29(17-18-9-5-4-6-10-18)24-12-8-7-11-20(24)26(22)28-23/h4-15,28H,16-17H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300045
PNG
(CHEMBL575107 | Hexyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C23H24N2O3/c1-2-3-4-7-12-28-23(27)15-10-11-20-17(13-15)18-14-21(26)24-19-9-6-5-8-16(19)22(18)25-20/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,24,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300047
PNG
(Butyl 6-oxo-5,6,7,12-tetrahydroindolo[3,2-d][1]ben...)
Show SMILES CCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C21H20N2O3/c1-2-3-10-26-21(25)13-8-9-18-15(11-13)16-12-19(24)22-17-7-5-4-6-14(17)20(16)23-18/h4-9,11,23H,2-3,10,12H2,1H3,(H,22,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300060
PNG
(5-Benzyl-9-chloro-7,12-dihydroindolo[3,2-d][1]benz...)
Show SMILES Clc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17ClN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300052
PNG
(5-(4-Methylbenzyl)-7,12-dihydroindolo[3,2-d][1]ben...)
Show SMILES Cc1ccc(CN2c3ccccc3-c3[nH]c4ccccc4c3CC2=O)cc1
Show InChI InChI=1S/C24H20N2O/c1-16-10-12-17(13-11-16)15-26-22-9-5-3-7-19(22)24-20(14-23(26)27)18-6-2-4-8-21(18)25-24/h2-13,25H,14-15H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300060
PNG
(5-Benzyl-9-chloro-7,12-dihydroindolo[3,2-d][1]benz...)
Show SMILES Clc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C23H17ClN2O/c24-16-10-11-20-18(12-16)19-13-22(27)26(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)25-20/h1-12,25H,13-14H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300059
PNG
(5-Benzyl-9-tert-butyl-7,12-dihydroindolo[3,2-d][1]...)
Show SMILES CC(C)(C)c1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C27H26N2O/c1-27(2,3)19-13-14-23-21(15-19)22-16-25(30)29(17-18-9-5-4-6-10-18)24-12-8-7-11-20(24)26(22)28-23/h4-15,28H,16-17H2,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300058
PNG
(5-Benzyl-9-trifluoromethyl-7,12-dihydroindolo[3,2-...)
Show SMILES FC(F)(F)c1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H17F3N2O/c25-24(26,27)16-10-11-20-18(12-16)19-13-22(30)29(14-15-6-2-1-3-7-15)21-9-5-4-8-17(21)23(19)28-20/h1-12,28H,13-14H2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300057
PNG
(5-Benzyl-9-methyl-7,12-dihydroindolo[3,2-d][1]benz...)
Show SMILES Cc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H20N2O/c1-16-11-12-21-19(13-16)20-14-23(27)26(15-17-7-3-2-4-8-17)22-10-6-5-9-18(22)24(20)25-21/h2-13,25H,14-15H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300056
PNG
(5-Benzyl-9-methoxy-7,12-dihydroindolo[3,2-d][1]ben...)
Show SMILES COc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H20N2O2/c1-28-17-11-12-21-19(13-17)20-14-23(27)26(15-16-7-3-2-4-8-16)22-10-6-5-9-18(22)24(20)25-21/h2-13,25H,14-15H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300057
PNG
(5-Benzyl-9-methyl-7,12-dihydroindolo[3,2-d][1]benz...)
Show SMILES Cc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H20N2O/c1-16-11-12-21-19(13-16)20-14-23(27)26(15-17-7-3-2-4-8-17)22-10-6-5-9-18(22)24(20)25-21/h2-13,25H,14-15H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300056
PNG
(5-Benzyl-9-methoxy-7,12-dihydroindolo[3,2-d][1]ben...)
Show SMILES COc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H20N2O2/c1-28-17-11-12-21-19(13-17)20-14-23(27)26(15-16-7-3-2-4-8-16)22-10-6-5-9-18(22)24(20)25-21/h2-13,25H,14-15H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300047
PNG
(Butyl 6-oxo-5,6,7,12-tetrahydroindolo[3,2-d][1]ben...)
Show SMILES CCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C21H20N2O3/c1-2-3-10-26-21(25)13-8-9-18-15(11-13)16-12-19(24)22-17-7-5-4-6-14(17)20(16)23-18/h4-9,11,23H,2-3,10,12H2,1H3,(H,22,24)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300052
PNG
(5-(4-Methylbenzyl)-7,12-dihydroindolo[3,2-d][1]ben...)
Show SMILES Cc1ccc(CN2c3ccccc3-c3[nH]c4ccccc4c3CC2=O)cc1
Show InChI InChI=1S/C24H20N2O/c1-16-10-12-17(13-11-16)15-26-22-9-5-3-7-19(22)24-20(14-23(26)27)18-6-2-4-8-21(18)25-24/h2-13,25H,14-15H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300052
PNG
(5-(4-Methylbenzyl)-7,12-dihydroindolo[3,2-d][1]ben...)
Show SMILES Cc1ccc(CN2c3ccccc3-c3[nH]c4ccccc4c3CC2=O)cc1
Show InChI InChI=1S/C24H20N2O/c1-16-10-12-17(13-11-16)15-26-22-9-5-3-7-19(22)24-20(14-23(26)27)18-6-2-4-8-21(18)25-24/h2-13,25H,14-15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.05E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300056
PNG
(5-Benzyl-9-methoxy-7,12-dihydroindolo[3,2-d][1]ben...)
Show SMILES COc1ccc2[nH]c-3c(CC(=O)N(Cc4ccccc4)c4ccccc-34)c2c1
Show InChI InChI=1S/C24H20N2O2/c1-28-17-11-12-21-19(13-17)20-14-23(27)26(15-16-7-3-2-4-8-16)22-10-6-5-9-18(22)24(20)25-21/h2-13,25H,14-15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.19E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300048
PNG
(CHEMBL573145 | Propyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES CCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C20H18N2O3/c1-2-9-25-20(24)12-7-8-17-14(10-12)15-11-18(23)21-16-6-4-3-5-13(16)19(15)22-17/h3-8,10,22H,2,9,11H2,1H3,(H,21,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Malate dehydrogenase, mitochondrial


(Homo sapiens)
BDBM50300061
PNG
(CHEMBL582893 | Methyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES COC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C18H14N2O3/c1-23-18(22)10-6-7-15-12(8-10)13-9-16(21)19-14-5-3-2-4-11(14)17(13)20-15/h2-8,20H,9H2,1H3,(H,19,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.35E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)
BDBM50300049
PNG
(CHEMBL573425 | Ethyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C19H16N2O3/c1-2-24-19(23)11-7-8-16-13(9-11)14-10-17(22)20-15-6-4-3-5-12(15)18(14)21-16/h3-9,21H,2,10H2,1H3,(H,20,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of mitochondrial malate dehydrogenase by spectrophotometry


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Lactate dehydrogenase B (LDHB)


(Homo sapiens (human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.40E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300049
PNG
(CHEMBL573425 | Ethyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C19H16N2O3/c1-2-24-19(23)11-7-8-16-13(9-11)14-10-17(22)20-15-6-4-3-5-12(15)18(14)21-16/h3-9,21H,2,10H2,1H3,(H,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300046
PNG
(CHEMBL583199 | Pentyl 6-oxo-5,6,7,12-tetrahydroind...)
Show SMILES CCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C22H22N2O3/c1-2-3-6-11-27-22(26)14-9-10-19-16(12-14)17-13-20(25)23-18-8-5-4-7-15(18)21(17)24-19/h4-5,7-10,12,24H,2-3,6,11,13H2,1H3,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
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)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-Homo sapiens (human))
BDBM50300044
PNG
(CHEMBL578640 | Octyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCCCCCCCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C25H28N2O3/c1-2-3-4-5-6-9-14-30-25(29)17-12-13-22-19(15-17)20-16-23(28)26-21-11-8-7-10-18(21)24(20)27-22/h7-8,10-13,15,27H,2-6,9,14,16H2,1H3,(H,26,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+4n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50300049
PNG
(CHEMBL573425 | Ethyl 6-oxo-5,6,7,12-tetrahydroindo...)
Show SMILES CCOC(=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C19H16N2O3/c1-2-24-19(23)11-7-8-16-13(9-11)14-10-17(22)20-15-6-4-3-5-12(15)18(14)21-16/h3-9,21H,2,10H2,1H3,(H,20,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Technische Universit£t Braunschweig

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Eur J Med Chem 45: 335-42 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.018
BindingDB Entry DOI: 10.7270/Q26W9C1V
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Malate dehydrogenase cytoplasmic


(Homo sapiens)
BDBM50052254
PNG
(2',6'-dichloro-4-((2-chlorophenyl)thio)-5-...)
Show SMILES OC1=C(Sc2ccccc2Cl)C(=O)CC(C1)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal His-tagged MDH-1


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 55 total )  |  Next  |  Last  >>