BindingDB PrimarySearch

BDBM9488 US8541427, 1

SMILES: COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F

InChI Key: InChIKey=FNMJFZYRSQTKIH-HXPMCKFVSA-N

Data: 4 KI 4 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 9488
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM9488 (US8541427, 1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Similars	US Patent	4.70	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp US Patent					Assay Description A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monit...				US Patent US8541427 (2013) BindingDB Entry DOI: 10.7270/Q26D5RN4
Merck Sharp & Dohme Corp US Patent					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM9488 (US8541427, 1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM9488 (US8541427, 1) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Similars	Article PubMed	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human histamine H2 receptor				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Motilin receptor (Homo sapiens (Human))	BDBM9488 (US8541427, 1) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Similars	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human motilin receptor				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM9488 (US8541427, 1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM9488 (US8541427, 1) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human ERG				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A (Homo sapiens (Human))	BDBM9488 (US8541427, 1) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...				J Med Chem 59: 3231-48 (2016) Article DOI: 10.1021/acs.jmedchem.5b01995 BindingDB Entry DOI: 10.7270/Q2CR5W8V
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair