BDBM50078349 CHEMBL3414707::US9260455, 3

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

InChI Key: InChIKey=OLZWOORXDWFBII-FZNYLWTLSA-N

Data: 9 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 9 hits for monomerid = 50078349   

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))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/m0/s1	PDB GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	704	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))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	1.14E+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))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,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	39	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
Cathepsin D (Homo sapiens (Human))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,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	7.20E+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
Cathepsin D (Homo sapiens (Human))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,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	>7.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,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	39	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,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	704	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,14-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50078349 (CHEMBL3414707 | US9260455, 3) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5| Show InChI InChI=1S/C14H16F2N2OS/c1-8-4-9-6-20-13(17)18-14(9,7-19-8)11-3-2-10(15)5-12(11)16/h2-3,5,8-9H,4,6-7H2,1H3,(H2,17,18)/t8-,9-,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	700	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