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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 114.1
BDBM50241361
Purchase
Wt: 172.2
BDBM50275891
Purchase
Wt: 219.1
BDBM50275892
Wt: 200.2
BDBM50275893
Wt: 247.1
BDBM50275894
Wt: 186.2
BDBM50275895
Wt: 233.1
BDBM50275944
Wt: 186.2
BDBM50275889
Purchase
Wt: 233.1
BDBM50275890

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

Found 17 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
Dopamine beta-hydroxylase


(Bos taurus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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4.50E+4n/an/an/an/an/an/a4.5n/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 6.6


J Med Chem 29: 2465-72 (1987)


Article DOI: 10.1021/jm00162a008
BindingDB Entry DOI: 10.7270/Q2BR8R5P
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Bos taurus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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7.16E+5n/an/an/an/an/an/a6.6n/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5


J Med Chem 29: 2465-72 (1987)


Article DOI: 10.1021/jm00162a008
BindingDB Entry DOI: 10.7270/Q2BR8R5P
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)


BindingDB Entry DOI: 10.7270/Q2GF0S8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)


BindingDB Entry DOI: 10.7270/Q22806DV
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275890
PNG
(CHEMBL457523 | ethyl 2,3-dihydro-3-methyl-2-seleno...)
Show SMILES CCOC(=O)n1ccn(C)[c]1=[Se]
Show InChI InChI=1S/C7H10N2O2Se/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
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n/an/a 1.01E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275889
PNG
(CHEMBL508102 | carbimazole)
Show SMILES CCOC(=O)n1ccn(C)c1=S
Show InChI InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
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n/an/a 1.04E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275891
PNG
(CHEMBL444464 | methyl 3-methyl-2-thioxo-2,3-dihydr...)
Show SMILES COC(=O)n1ccn(C)c1=S
Show InChI InChI=1S/C6H8N2O2S/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3
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n/an/a 1.07E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.18E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275895
PNG
(CHEMBL469530 | methyl 3-ethyl-2-thioxo-2,3-dihydro...)
Show SMILES CCn1ccn(C(=O)OC)c1=S
Show InChI InChI=1S/C7H10N2O2S/c1-3-8-4-5-9(6(8)12)7(10)11-2/h4-5H,3H2,1-2H3
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n/an/a 1.96E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275892
PNG
(CHEMBL507966 | methyl 3-methyl-2-selenoxo-2,3-dihy...)
Show SMILES COC(=O)n1ccn(C)[c]1=[Se]
Show InChI InChI=1S/C6H8N2O2Se/c1-7-3-4-8(5(7)11)6(9)10-2/h3-4H,1-2H3
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n/an/a 1.97E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275893
PNG
(CHEMBL469529 | ethyl 3-ethyl-2-thioxo-2,3-dihydro-...)
Show SMILES CCOC(=O)n1ccn(CC)c1=S
Show InChI InChI=1S/C8H12N2O2S/c1-3-9-5-6-10(7(9)13)8(11)12-4-2/h5-6H,3-4H2,1-2H3
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n/an/a 2.05E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275894
PNG
(CHEMBL446332 | ethyl 3-ethyl-2-selenoxo-2,3-dihydr...)
Show SMILES CCOC(=O)n1ccn(CC)[c]1=[Se]
Show InChI InChI=1S/C8H12N2O2Se/c1-3-9-5-6-10(7(9)13)8(11)12-4-2/h5-6H,3-4H2,1-2H3
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n/an/a 2.13E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens)
BDBM50275944
PNG
(CHEMBL459114 | methyl 3-ethyl-2-selenoxo-2,3-dihyd...)
Show SMILES CCn1ccn(C(=O)OC)[c]1=[Se]
Show InChI InChI=1S/C7H10N2O2Se/c1-3-8-4-5-9(6(8)12)7(10)11-2/h4-5H,3H2,1-2H3
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n/an/a 2.53E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>2.00E+5n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Bos taurus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 7.54E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dopamine beta hydroxylase.


J Med Chem 29: 2465-72 (1987)


Article DOI: 10.1021/jm00162a008
BindingDB Entry DOI: 10.7270/Q2BR8R5P
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair