Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1   (395/395 = 100%)† (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.00E+5	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)
Beta-secretase 1   (395/395 = 100%)† (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.10E+5	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   (395/395 = 100%)† (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.50E+4	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   (395/395 = 100%)† (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 antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	1.50E+4	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)

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