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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 68.0
BDBM50390969
Purchase
Wt: 87.1
BDBM50224866
Wt: 115.1
BDBM50226176
Wt: 93.5
BDBM50226182
Wt: 113.0
BDBM50226184
Wt: 82.1
BDBM50226186
Wt: 110.1
BDBM50226189
Wt: 77.0
BDBM50226191
Wt: 71.0
BDBM50226193
Wt: 85.1
BDBM50226194
Wt: 127.9
BDBM50226208
Wt: 101.1
BDBM50226158
Wt: 85.1
BDBM50226175
Wt: 95.0
BDBM50226188
Wt: 99.1
BDBM50226192
Displayed 1 to 15 (of 42 total )  |  Next  |  Last  >>

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

Found 19 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
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226189
PNG
(CHEMBL351768)
Show SMILES CCCc1cn[nH]c1
Show InChI InChI=1S/C6H10N2/c1-2-3-6-4-7-8-5-6/h4-5H,2-3H2,1H3,(H,7,8)
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22n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226186
PNG
(4-MP | 4-Methylpyrazole | Antizol | CHEBI:5141 | F...)
Show SMILES Cc1cn[nH]c1
Show InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
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141n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50390969
PNG
(PYRAZOLE)
Show SMILES c1cn[nH]c1
Show InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.86E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50224866
PNG
(ISOBUTYRAMIDE | Isobutyramide)
Show SMILES CC(C)C(N)=O
Show InChI InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
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1.70E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50390969
PNG
(PYRAZOLE)
Show SMILES c1cn[nH]c1
Show InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of KDM4C catalytic core-mediated demethylation of ARK(Me)3STGGK after 30 mins by FDH-coupled assay


Bioorg Med Chem Lett 22: 5811-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.091
BindingDB Entry DOI: 10.7270/Q2222VV7
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50224866
PNG
(ISOBUTYRAMIDE | Isobutyramide)
Show SMILES CC(C)C(N)=O
Show InChI InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
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2.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against horse liver alcohol dehydrogenase


J Med Chem 26: 916-22 (1983)


Article DOI: 10.1021/jm00360a024
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226176
PNG
(2-Ethyl-Butyramide | 2-Ethylbutanamide | CHEMBL349...)
Show SMILES CCC(CC)C(N)=O
Show InChI InChI=1S/C6H13NO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
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3.89E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226192
PNG
(CHEMBL53752)
Show SMILES C\C=C(/C)C(N)=O
Show InChI InChI=1S/C5H9NO/c1-3-4(2)5(6)7/h3H,1-2H3,(H2,6,7)/b4-3+
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7.08E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226194
PNG
(2-Methyl-Acrylamide | CHEBI:51759 | CHEMBL158237)
Show SMILES CC(=C)C(N)=O
Show InChI InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)
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9.55E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226175
PNG
(But-2-enoic acid amide | CHEMBL58562)
Show SMILES C\C=C\C(N)=O
Show InChI InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
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1.29E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226158
PNG
(2,2-Dimethyl-Propionamide | PIVALAMIDE | Pivalamid...)
Show SMILES CC(C)(C)C(N)=O
Show InChI InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
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3.47E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226208
PNG
(2,2-Dichloro-Acetamide | CHEMBL156653)
Show SMILES NC(=O)C(Cl)Cl
Show InChI InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
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6.46E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226182
PNG
(2-Chloro-Acetamide | CHEMBL346368)
Show SMILES NC(=O)CCl
Show InChI InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
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7.59E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226193
PNG
(ACRYLAMIDE | Acrylamide | CHEBI:28619)
Show SMILES NC(=O)C=C
Show InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
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7.76E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226191
PNG
(2-Fluoro-Acetamide | CHEBI:53124 | MONOFLUOROACETA...)
Show SMILES NC(=O)CF
Show InChI InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)
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3.89E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226184
PNG
(2,2,2-Trifluoro-Acetamide | TRIFLUOROACETAMIDE | T...)
Show SMILES NC(=O)C(F)(F)F
Show InChI InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
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4.68E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Alcohol dehydrogenase S chain


(Equus caballus)
BDBM50226188
PNG
(2,2-Difluoro-Acetamide | CHEMBL156852)
Show SMILES NC(=O)C(F)F
Show InChI InChI=1S/C2H3F2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
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7.59E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against horse liver alcohol dehydrogenase (ADH)


J Med Chem 29: 615-20 (1986)


Article DOI: 10.1021/jm00155a005
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 4


(Homo sapiens (Human))
BDBM50226193
PNG
(ACRYLAMIDE | Acrylamide | CHEBI:28619)
Show SMILES NC(=O)C=C
Show InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
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KEGG

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n/an/a 938n/an/an/an/an/an/a



The First Affiliated Hospital of Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system using CSKtide...


Eur J Med Chem 126: 476-490 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.052
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4C


(Homo sapiens (Human))
BDBM50390969
PNG
(PYRAZOLE)
Show SMILES c1cn[nH]c1
Show InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of KDM4C catalytic core-mediated demethylation of ARK(Me)3STGGK after 30 mins by FDH-coupled assay


Bioorg Med Chem Lett 22: 5811-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.091
BindingDB Entry DOI: 10.7270/Q2222VV7
More data for this
Ligand-Target Pair