BindingDB PrimarySearch

BDBM50432601 CHEMBL2347208::US9296734, 102

SMILES: C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=MELQHVBGGSKVJQ-YJBOKZPZSA-N

Data: 13 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50432601
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))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	11.5	n/a	n/a	n/a	n/a	n/a	37
Amgen Inc. US Patent					Assay Description The cell-based assay measures inhibition or reduction of Aβ40 in conditioned medium of test compound treated cells expressing amyloid precursor ...				US Patent US9296734 (2016) BindingDB Entry DOI: 10.7270/Q2DR2TB3
Amgen Inc. US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2.82E+3	n/a	n/a	n/a	n/a	n/a	37
Amgen Inc. US Patent					Assay Description The cell-based assay measures inhibition or reduction of Aβ40 in conditioned medium of test compound treated cells expressing amyloid precursor ...				US Patent US9296734 (2016) BindingDB Entry DOI: 10.7270/Q2DR2TB3
Amgen Inc. US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	30.4	n/a	n/a	n/a	n/a	4.2	n/a
Amgen Inc. US Patent					Assay Description The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...				US Patent US9296734 (2016) BindingDB Entry DOI: 10.7270/Q2DR2TB3
Amgen Inc. US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	>4.00E+5	n/a	n/a	n/a	n/a	3.5	n/a
Amgen Inc. US Patent					Assay Description Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...				US Patent US9296734 (2016) BindingDB Entry DOI: 10.7270/Q2DR2TB3
Amgen Inc. US Patent					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of rennin (unknown origin) using WIPHPFHLVIHTC-MR121 as substrate				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human recombinant Cathepsin E using MR121-CKLVFFAEDW as substrate				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human Cathepsin D using WTSVLMAAPC-MR121 as substrate				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human CYP2C9				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of human CYP2D6				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Pepsin A (Porcine)	BDBM50432601 (CHEMBL2347208 \| US9296734, 102) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of pig pepsin using WIPHPFHLVIHTC-MR121 as substrate				J Med Chem 56: 3980-95 (2013) Article DOI: 10.1021/jm400225m BindingDB Entry DOI: 10.7270/Q2RX9DFZ
F. Hoffmann-La Roche Ltd Curated by ChEMBL					More data for this Ligand-Target Pair