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BDBM50055935 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione::5-ethyl-5-(1-methylbutyl)barbituric acid::5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione::5-ethyl-5-(sec-pentyl)barbituric acid::CHEMBL448::Nembutal::PENTOBARBITAL::Pentobarbitone

SMILES: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O

InChI Key: InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N

Data: 1 KI  4 IC50  1 EC50

PDB links: 1 PDB ID matches 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 6 hits for monomerid = 50055935   
Target/Host
(Institution)
LigandTarget/Host
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
Histamine H1 receptor


(Homo sapiens (human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Mayo Foundation

Curated by PDSP Ki Database




Brain Res 304: 1-7 (1984)

More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens)
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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Article
PubMed
n/an/a 8.80E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)

More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-2/gamma-2 subunit


(Homo sapiens-Homo sapiens (Human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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PubMed
n/an/an/an/a 5.00E+4n/an/an/an/a



Universit£ di Sassari

Curated by ChEMBL


Assay Description
Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expresse...


J Med Chem 48: 2638-45 (2005)

More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
PDB

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n/an/a 1.00E+6n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
PDB
MMDB

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Article
PubMed
n/an/a 1.32E+5n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
PDB
MMDB

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Article
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n/an/a 2.28E+7n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against IKr potassium channel


Bioorg Med Chem Lett 14: 4771-7 (2004)

More data for this
Ligand-Target Pair