Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 426.9 BDBM190753

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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 2 (Homo sapiens (Human))	BDBM190753 (US9181236, 51) Show SMILES C[C@]1(CS(=O)(=O)C2(CCOCC2)C(=N)N1)c1sc(cc1Cl)-c1cncnc1 |r| Show InChI InChI=1S/C17H19ClN4O3S2/c1-16(14-12(18)6-13(26-14)11-7-20-10-21-8-11)9-27(23,24)17(15(19)22-16)2-4-25-5-3-17/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	<100	<-40.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISE...				US Patent US9181236 (2015) BindingDB Entry DOI: 10.7270/Q2NC5ZZB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM190753 (US9181236, 51) Show SMILES C[C@]1(CS(=O)(=O)C2(CCOCC2)C(=N)N1)c1sc(cc1Cl)-c1cncnc1 |r| Show InChI InChI=1S/C17H19ClN4O3S2/c1-16(14-12(18)6-13(26-14)11-7-20-10-21-8-11)9-27(23,24)17(15(19)22-16)2-4-25-5-3-17/h6-8,10H,2-5,9H2,1H3,(H2,19,22)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	688	-35.8	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...				US Patent US9181236 (2015) BindingDB Entry DOI: 10.7270/Q2NC5ZZB
					More data for this Ligand-Target Pair