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)	Ligand	Target/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	pH	Temp °C
Group III secretory phopholipase A2 (Homo sapiens (Human))	BDBM114543 ((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 GoogleScholar	Purchase CHEMBL PC cid PC sid PDB UniChem	PCBioAssay	n/a	n/a	1.22E+5	n/a	n/a	n/a	n/a	n/a	n/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...				PubChem Bioassay (2014) BindingDB Entry DOI: 10.7270/Q2CV4GCW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM114543 ((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	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm901408p BindingDB Entry DOI: 10.7270/Q26W9B4S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM114543 ((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	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 by HTRF assay				J Med Chem 53: 942-50 (2010) Article DOI: 10.1021/jm901472u BindingDB Entry DOI: 10.7270/Q2348KDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM114543 ((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	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm901472u BindingDB Entry DOI: 10.7270/Q2348KDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM114543 ((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	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm901408p BindingDB Entry DOI: 10.7270/Q26W9B4S
					More data for this Ligand-Target Pair				3D Structure (crystal)