BDBM291114 US9580396, Example 2f

SMILES: CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O

InChI Key: InChIKey=LDODNHLWNGULFY-FQEVSTJZSA-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 = 291114   

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 1 (Homo sapiens (Human))	BDBM291114 (US9580396, Example 2f) Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O |r| Show InChI InChI=1S/C20H20N6O5S/c1-3-7-31-17-11-22-15(10-23-17)18(27)24-13-4-5-16-14(9-13)20(6-8-30-16)12-32(28,29)26(2)19(21)25-20/h1,4-5,9-11H,6-8,12H2,2H3,(H2,21,25)(H,24,27)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	13	n/a	n/a	n/a	n/a	n/a	n/a	5.0	n/a
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 US9580396 (2017) BindingDB Entry DOI: 10.7270/Q29K4D9S
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM291114 (US9580396, Example 2f) Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4cnc(OCC#C)cn4)cc23)CS1(=O)=O |r| Show InChI InChI=1S/C20H20N6O5S/c1-3-7-31-17-11-22-15(10-23-17)18(27)24-13-4-5-16-14(9-13)20(6-8-30-16)12-32(28,29)26(2)19(21)25-20/h1,4-5,9-11H,6-8,12H2,2H3,(H2,21,25)(H,24,27)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	138	n/a	n/a	n/a	n/a	n/a	n/a	5.0	n/a
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-EISEVN...				US Patent US9580396 (2017) BindingDB Entry DOI: 10.7270/Q29K4D9S
					More data for this Ligand-Target Pair