BDBM291113 US9580396, Example 2e

SMILES: CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O

InChI Key: InChIKey=WFYUPYOCSTURIG-SFHVURJKSA-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 = 291113   

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))	BDBM291113 (US9580396, Example 2e) Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O |r| Show InChI InChI=1S/C18H17ClFN5O4S/c1-25-17(21)24-18(9-30(25,27)28)4-5-29-14-3-2-11(7-12(14)18)23-16(26)15-13(20)6-10(19)8-22-15/h2-3,6-8H,4-5,9H2,1H3,(H2,21,24)(H,23,26)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	9	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM291113 (US9580396, Example 2e) Show SMILES CN1C(=N)N[C@@]2(CCOc3ccc(NC(=O)c4ncc(Cl)cc4F)cc23)CS1(=O)=O |r| Show InChI InChI=1S/C18H17ClFN5O4S/c1-25-17(21)24-18(9-30(25,27)28)4-5-29-14-3-2-11(7-12(14)18)23-16(26)15-13(20)6-10(19)8-22-15/h2-3,6-8H,4-5,9H2,1H3,(H2,21,24)(H,23,26)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	49	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