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BDBM181119 US9138393, Cimetidine::US9144538, Cimetidine

SMILES: CN\C(NC#N)=N\CCSCc1nc[nH]c1C

InChI Key: InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N

Data: 1 KI  5 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 181119   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H2 receptor


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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Article
PubMed
490n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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MMDB

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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)


BindingDB Entry DOI: 10.7270/Q22806DV
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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n/an/a>1.35E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 1


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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n/an/a 1.49E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of YM155 after 1 min


J Med Chem 60: 2685-2696 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01317
BindingDB Entry DOI: 10.7270/Q2NV9MHQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
PDB
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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)


BindingDB Entry DOI: 10.7270/Q2GF0S8J
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
BindingDB Entry DOI: 10.7270/Q27M0B6T
More data for this
Ligand-Target Pair