BDBM242936 US9422255, 12a

SMILES: COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F

InChI Key: InChIKey=BZXZUMDZEXZKSC-QFIPXVFZSA-N

Data: 2 KI

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 2 hits for monomerid = 242936   

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
Beta-secretase 2 (Homo sapiens (Human))	BDBM242936 (US9422255, 12a) Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	-12.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1× BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242936 (US9422255, 12a) Show SMILES COCCN[S@]1(O)C[C@](C)(NC(=N)C1(C)C)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C22H29ClFN5O3S/c1-21(2)20(25)29-22(3,13-33(21,31)27-9-10-32-4)16-11-15(6-7-17(16)24)28-19(30)18-8-5-14(23)12-26-18/h5-8,11-12,27,31H,9-10,13H2,1-4H3,(H2,25,29)(H,28,30)/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-11.8	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 cata...				US Patent US9422255 (2016) BindingDB Entry DOI: 10.7270/Q20P0XXS
					More data for this Ligand-Target Pair