BindingDB logo
myBDB logout

BDBM50241361 CHEMBL1515::METHIMAZOLE::US9138393, Methimazole::US9144538, Methimazole

InChI string: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)

SMILES: Cn1cc[nH]c1=S

InChI Key: InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N

Data: 2 KI  7 IC50

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50241361   
Target
(Institution)
LigandTarget
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
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)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PubMed
4.50E+4n/an/an/an/an/an/an/an/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)

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)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PubMed
7.16E+5n/an/an/an/an/an/an/an/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)

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)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PubMed
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)

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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
US Patent
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)

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)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
Article
PubMed
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)

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)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
Article
PubMed
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)

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)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
Article
PubMed
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)

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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
Article
PubMed
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)

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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
US Patent
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)

More data for this
Ligand-Target Pair