BDBM50078320 CHEMBL3414700::US9260455, 4

SMILES: [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F

InChI Key: InChIKey=JPLGMHYUAWBTII-OXSLBIJZSA-N

Data: 5 IC50

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 5 hits for monomerid = 50078320   

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 (BACE1) (Homo sapiens (Human))	BDBM50078320 (CHEMBL3414700 | US9260455, 4) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/m0/s1	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	672	n/a	n/a	n/a	n/a	4.5	37
Pfizer Inc. US Patent					Assay Description A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Gr...				US Patent US9260455 (2016) BindingDB Entry DOI: 10.7270/Q2GB22WN
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50078320 (CHEMBL3414700 | US9260455, 4) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	2.14E+3	n/a	n/a	n/a	n/a	4.5	37
Pfizer Inc. US Patent					Assay Description This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having ...				US Patent US9260455 (2016) BindingDB Entry DOI: 10.7270/Q2GB22WN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50078320 (CHEMBL3414700 | US9260455, 4) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
Eurofarma Laboratorios S.A. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization ass...				J Med Chem 58: 2678-702 (2015) Article DOI: 10.1021/jm501833t BindingDB Entry DOI: 10.7270/Q2W37Z1D
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50078320 (CHEMBL3414700 | US9260455, 4) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
Eurofarma Laboratorios S.A. Curated by ChEMBL					Assay Description Inhibition of CatD (unknown origin) by fluorescence polarization assay				J Med Chem 58: 2678-702 (2015) Article DOI: 10.1021/jm501833t BindingDB Entry DOI: 10.7270/Q2W37Z1D
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50078320 (CHEMBL3414700 | US9260455, 4) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H14F4N2OS/c15-8-1-2-9(10(16)4-8)14-6-21-11(12(17)18)3-7(14)5-22-13(19)20-14/h1-2,4,7,11-12H,3,5-6H2,(H2,19,20)/t7-,11+,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Eurofarma Laboratorios S.A. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta level after 18 hrs by ELISA				J Med Chem 58: 2678-702 (2015) Article DOI: 10.1021/jm501833t BindingDB Entry DOI: 10.7270/Q2W37Z1D
					More data for this Ligand-Target Pair