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BDBM50058470 2-Ethyl-1-(3-trifluoromethyl-phenyl)-isothiourea; hydrochloride::CHEMBL499850::CHEMBL544504

SMILES: CCSC(N)=Nc1cccc(c1)C(F)(F)F

InChI Key: InChIKey=IHBQCIFFNUJOBZ-UHFFFAOYSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50058470   
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
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50058470
PNG
(2-Ethyl-1-(3-trifluoromethyl-phenyl)-isothiourea; ...)
Show SMILES CCSC(N)=Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Instituto de Química Médica

Curated by ChEMBL


Assay Description
Inhibition of nNOS (unknown origin) assessed as conversion of L-[3H]arginine to L-[3H]citrulline


Bioorg Med Chem 16: 6193-206 (2008)


Article DOI: 10.1016/j.bmc.2008.04.036
BindingDB Entry DOI: 10.7270/Q2611040
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50058470
PNG
(2-Ethyl-1-(3-trifluoromethyl-phenyl)-isothiourea; ...)
Show SMILES CCSC(N)=Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).


J Med Chem 40: 1901-5 (1997)


Article DOI: 10.1021/jm960785c
BindingDB Entry DOI: 10.7270/Q2SJ1M94
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50058470
PNG
(2-Ethyl-1-(3-trifluoromethyl-phenyl)-isothiourea; ...)
Show SMILES CCSC(N)=Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
PDB
MMDB

NCI pathway
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PC cid
PC sid
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Article
PubMed
3.20E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human inducible nitric oxide synthase (iNOS).


J Med Chem 40: 1901-5 (1997)


Article DOI: 10.1021/jm960785c
BindingDB Entry DOI: 10.7270/Q2SJ1M94
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50058470
PNG
(2-Ethyl-1-(3-trifluoromethyl-phenyl)-isothiourea; ...)
Show SMILES CCSC(N)=Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-4-7(6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.80E+4n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human vascular endothelial nitric oxide synthase.


J Med Chem 40: 1901-5 (1997)


Article DOI: 10.1021/jm960785c
BindingDB Entry DOI: 10.7270/Q2SJ1M94
More data for this
Ligand-Target Pair