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
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...) | KEGG GoogleScholar AffyNet | 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...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | 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...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | 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...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | 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...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | 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) |