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BDBM50058459 2-Ethyl-1-phenyl-isothiourea; hydriodide::CHEMBL451666::CHEMBL545673

SMILES: CCSC(N)=Nc1ccccc1

InChI Key: InChIKey=LAXNJIWNBHHMDO-UHFFFAOYSA-N

Data: 4 KI

PDB links: 2 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 4 hits for monomerid = 50058459   
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))
BDBM50058459
PNG
(2-Ethyl-1-phenyl-isothiourea; hydriodide | CHEMBL4...)
Show SMILES CCSC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
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PubMed
120n/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
3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50058459
PNG
(2-Ethyl-1-phenyl-isothiourea; hydriodide | CHEMBL4...)
Show SMILES CCSC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
PDB
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120n/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
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50058459
PNG
(2-Ethyl-1-phenyl-isothiourea; hydriodide | CHEMBL4...)
Show SMILES CCSC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
400n/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
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50058459
PNG
(2-Ethyl-1-phenyl-isothiourea; hydriodide | CHEMBL4...)
Show SMILES CCSC(N)=Nc1ccccc1
Show InChI InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
PDB
MMDB

NCI pathway
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PubMed
870n/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