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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 99.1
BDBM10
Purchase
Wt: 89.0
BDBM50224823
Wt: 87.1
BDBM50064272
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Wt: 87.1
BDBM50064275
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Wt: 101.1
BDBM50064279
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Wt: 99.1
BDBM50064283
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Wt: 85.1
BDBM50064284
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Wt: 76.1
BDBM50229993
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Wt: 91.1
BDBM50236982
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Wt: 90.1
BDBM50224813
Wt: 101.1
BDBM50224817
Wt: 85.1
BDBM50224831
Wt: 92.1
BDBM50224832
Wt: 89.0
BDBM50224835
Wt: 87.1
BDBM50224866
Displayed 1 to 15 (of 67 total )  |  Next  |  Last  >>

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

Found 63 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


(Homo sapiens)
BDBM50064283
PNG
(CHEMBL49774 | N-Cyclobutyl-formamide)
Show SMILES O=CNC1CCC1
Show InChI InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)
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PubMed
2.90E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase beta 1 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064283
PNG
(CHEMBL49774 | N-Cyclobutyl-formamide)
Show SMILES O=CNC1CCC1
Show InChI InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)
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3.80E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase alpha activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064275
PNG
(CHEMBL297216 | N-Propyl-formamide)
Show SMILES CCCNC=O
Show InChI InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
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5.50E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase beta 1 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064279
PNG
(CHEMBL299094 | N-Isobutyl-formamide)
Show SMILES CC(C)CNC=O
Show InChI InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
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5.50E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase alpha activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064275
PNG
(CHEMBL297216 | N-Propyl-formamide)
Show SMILES CCCNC=O
Show InChI InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
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5.60E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase alpha activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064284
PNG
(CHEMBL49963 | N-Cyclopropyl-formamide)
Show SMILES O=CNC1CC1
Show InChI InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
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6.40E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase beta 1 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064272
PNG
(CHEMBL296027 | N-Isopropyl-formamide)
Show SMILES CC(C)NC=O
Show InChI InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
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1.50E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase gamma2 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064272
PNG
(CHEMBL296027 | N-Isopropyl-formamide)
Show SMILES CC(C)NC=O
Show InChI InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
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1.90E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase beta 1 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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1.96E+4n/an/an/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method


Eur J Med Chem 46: 5473-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.009
BindingDB Entry DOI: 10.7270/Q2GM87QH
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50224817
PNG
(ISOVALERAMIDE | Isovaleramide | NFS1776)
Show SMILES CC(C)CC(N)=O
Show InChI InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
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2.00E+4n/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
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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2.00E+4n/a 2.10E+4n/an/an/an/an/an/a



University of Karachi



Assay Description
Reaction mixture consisting of 25 ÁL of Jack bean (Canavalia ensiformis) urease (1 unit/well), 55 ÁL of 100 mM urea dissolved in phosphate buffer (4 ...


Bioorg Chem 64: 85-96 (2016)


Article DOI: 10.1016/j.bioorg.2015.12.007
BindingDB Entry DOI: 10.7270/Q2GX49CF
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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2.00E+4n/a 2.10E+4n/an/an/an/a6.8n/a



TBA

US Patent


Assay Description
Reaction mixtures consisting of 25 μL (1 unit/well) of Jack bean (Canavalia ensiformis) urease, 55 μL of buffer at pH 6.8, 100 mM of urea, ...


US Patent US9447057 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q2T
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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2.00E+4n/an/an/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Competitive inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by Lineweaver-Burk/Dixon plot analysi...


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064275
PNG
(CHEMBL297216 | N-Propyl-formamide)
Show SMILES CCCNC=O
Show InChI InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
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2.10E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase sigma activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064272
PNG
(CHEMBL296027 | N-Isopropyl-formamide)
Show SMILES CC(C)NC=O
Show InChI InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
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2.20E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase alpha activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064279
PNG
(CHEMBL299094 | N-Isobutyl-formamide)
Show SMILES CC(C)CNC=O
Show InChI InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
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2.60E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase beta 1 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064284
PNG
(CHEMBL49963 | N-Cyclopropyl-formamide)
Show SMILES O=CNC1CC1
Show InChI InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
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3.30E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase alpha activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064283
PNG
(CHEMBL49774 | N-Cyclobutyl-formamide)
Show SMILES O=CNC1CCC1
Show InChI InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)
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4.50E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase gamma2 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064279
PNG
(CHEMBL299094 | N-Isobutyl-formamide)
Show SMILES CC(C)CNC=O
Show InChI InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
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5.40E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase gamma2 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064283
PNG
(CHEMBL49774 | N-Cyclobutyl-formamide)
Show SMILES O=CNC1CCC1
Show InChI InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)
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5.40E+4n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibitory activity against human alcohol dehydrogenase sigma.


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064275
PNG
(CHEMBL297216 | N-Propyl-formamide)
Show SMILES CCCNC=O
Show InChI InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
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1.20E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase gamma2 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50224813
PNG
(CHEMBL368734 | Thietane 1-Oxide)
Show SMILES [O-][S+]1CCC1
Show InChI InChI=1S/C3H6OS/c4-5-2-1-3-5/h1-3H2
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1.50E+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
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
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064279
PNG
(CHEMBL299094 | N-Isobutyl-formamide)
Show SMILES CC(C)CNC=O
Show InChI InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
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1.80E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase sigma activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064272
PNG
(CHEMBL296027 | N-Isopropyl-formamide)
Show SMILES CC(C)NC=O
Show InChI InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
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2.10E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase sigma activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
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
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064275
PNG
(CHEMBL297216 | N-Propyl-formamide)
Show SMILES CCCNC=O
Show InChI InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
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3.00E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase pi activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064284
PNG
(CHEMBL49963 | N-Cyclopropyl-formamide)
Show SMILES O=CNC1CC1
Show InChI InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
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3.00E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase sigma activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064279
PNG
(CHEMBL299094 | N-Isobutyl-formamide)
Show SMILES CC(C)CNC=O
Show InChI InChI=1S/C5H11NO/c1-5(2)3-6-4-7/h4-5H,3H2,1-2H3,(H,6,7)
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3.40E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase pi activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064283
PNG
(CHEMBL49774 | N-Cyclobutyl-formamide)
Show SMILES O=CNC1CCC1
Show InChI InChI=1S/C5H9NO/c7-4-6-5-2-1-3-5/h4-5H,1-3H2,(H,6,7)
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4.50E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase pi activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50224832
PNG
(CHEMBL278882 | Methanesulfinyl-Ethane)
Show SMILES CC[S+](C)[O-]
Show InChI InChI=1S/C3H8OS/c1-3-5(2)4/h3H2,1-2H3
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5.00E+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
Alcohol dehydrogenase


(Equus caballus)
BDBM50224835
PNG
(2-Methoxy-Acetamide | METHOXYACETAMIDE)
Show SMILES COCC(N)=O
Show InChI InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
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6.00E+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
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064284
PNG
(CHEMBL49963 | N-Cyclopropyl-formamide)
Show SMILES O=CNC1CC1
Show InChI InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
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7.00E+5n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase gamma2 activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50224831
PNG
(CHEBI:51457 | CYCLOPROPANECARBOXYLIC ACID AMIDE)
Show SMILES NC(=O)C1CC1
Show InChI InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)
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7.90E+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
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064272
PNG
(CHEMBL296027 | N-Isopropyl-formamide)
Show SMILES CC(C)NC=O
Show InChI InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
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1.90E+6n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase pi activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50236982
PNG
(CHEMBL256250 | HYDRAZINECARBOTHIOAMIDE | Thiosemic...)
Show SMILES NNC(N)=S
Show InChI InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)
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1.90E+6n/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
Alcohol dehydrogenase


(Homo sapiens)
BDBM50064284
PNG
(CHEMBL49963 | N-Cyclopropyl-formamide)
Show SMILES O=CNC1CC1
Show InChI InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
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5.20E+6n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human alcohol dehydrogenase pi activity


J Med Chem 41: 1696-701 (1998)


Article DOI: 10.1021/jm9707380
BindingDB Entry DOI: 10.7270/Q2VM4BC5
More data for this
Ligand-Target Pair
Alcohol dehydrogenase


(Equus caballus)
BDBM50224823
PNG
(3-Hydroxy-Propionamide | CHEMBL170341)
Show SMILES NC(=O)CCO
Show InChI InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)
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8.50E+6n/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
Alcohol dehydrogenase


(Equus caballus)
BDBM10
PNG
(CHEMBL12193 | delta-valerolactam | piperidin-2-one)
Show SMILES O=C1CCCCN1
Show InChI InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
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1.30E+7n/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
Alcohol dehydrogenase


(Equus caballus)
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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4.20E+7n/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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 200n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of ATR


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 200n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of ATM


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 1.95E+4n/an/an/an/an/an/a



Universiti Teknologi MARA (UiTM)

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol method


Bioorg Med Chem 23: 7211-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.017
BindingDB Entry DOI: 10.7270/Q2W097RV
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 1.95E+4n/an/an/an/a6.830



Universiti Teknologi MARA (UiTM), Puncak Alam Campus



Assay Description
To understand the binding modes of the compounds given in Table 1, all ligands were docked into the binding site of Urease enzyme. The top ranked con...


Bioorg Chem 66: 80-7 (2016)


Article DOI: 10.1016/j.bioorg.2016.03.010
BindingDB Entry DOI: 10.7270/Q20G3HXW
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.09E+4n/an/an/an/a8.2n/a



Quaid-i-Azam University



Assay Description
The urease inhibitory activity of synthesized sulfonamides (3a-j) was determined by measuring the amount of ammonia produced by the indophenols metho...


Chem Biol Drug Des 87: 434-43 (2016)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q2CZ35X0
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/an/an/a



University Karachi

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method


Eur J Med Chem 74: 314-23 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.001
BindingDB Entry DOI: 10.7270/Q2VH5QBM
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Khyber Medical College



Assay Description
Reaction mixtures comprising 25 μL of enzyme (jack bean urease) solution and 55 μL of buffers containing 100 mM urea were incubated with 5 ...


J Enzyme Inhib Med Chem 26: 480-4 (2011)


Article DOI: 10.3109/14756366.2010.528415
BindingDB Entry DOI: 10.7270/Q2CZ3626
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/a6.830



Solapur University



Assay Description
Mixture of 25 μL of urease enzyme (Jack bean) solution containing 1 unit of enzyme (1 unit = 0.02 mg of enzyme) was dissolved in phosphate buffe...


J Enzyme Inhib Med Chem 28: 1316-23 (2013)


Article DOI: 10.3109/14756366.2012.740477
BindingDB Entry DOI: 10.7270/Q2J965BH
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/an/an/a



COMSATS Institute of Information Technology

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method


Eur J Med Chem 46: 5473-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.009
BindingDB Entry DOI: 10.7270/Q2GM87QH
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))
BDBM50229993
PNG
(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Islamia University of Bahawalpur

Curated by ChEMBL


Assay Description
Inhibition of jack bean Urease assessed as ammonia production after 15 mins by indophenol method


Bioorg Med Chem 23: 6049-58 (2015)


Article DOI: 10.1016/j.bmc.2015.05.038
BindingDB Entry DOI: 10.7270/Q2V40WZ2
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 63 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM11
JPEG
BDBM10
JPEG
CHEBI
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CHEBI
PC cid
PC sid
-8-4.17-3.701.406.9025



National Institute of Standards and Technology





J Phys Chem 98: 4098-4103 (1994)

BDBM4
JPEG
BDBM10
JPEG
CHEBI
MMDB
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CHEBI
PC cid
PC sid
-48.05-120.6996.9025



National Institute of Standards and Technology





J Phys Chem 98: 4098-4103 (1994)