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BDBM114543 (4-butoxy-3-chloranyl-phenyl)methyl carbamimidothioate;hydrochloride::(4-butoxy-3-chlorophenyl)methyl carbamimidothioate;hydrochloride::2-(4-Butoxy-3-chloro-benzyl)-isothiourea::2-(4-butoxy-3-chloro-benzyl)isothiourea;hydrochloride::CHEMBL568966::MLS001029844::SMR000427725::carbamimidothioic acid (4-butoxy-3-chlorophenyl)methyl ester;hydrochloride::cid_16681813

SMILES: CCCCOc1ccc(CSC(N)=N)cc1Cl

InChI Key: InChIKey=IONZMLSFEITLRK-UHFFFAOYSA-N

Data: 3 IC50  2 Kd

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 5 hits for monomerid = 114543   
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
Group III secretory phopholipase A2


(Homo sapiens)
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
KEGG

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CHEMBL
PC cid
PC sid
PDB
UniChem
PCBioAssay
n/an/a 1.22E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method


J Med Chem 53: 951-65 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HTRF assay


J Med Chem 53: 942-50 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by fragment-based NMR screening assay


J Med Chem 53: 942-50 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay


J Med Chem 53: 951-65 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)