BindingDB PrimarySearch

BDBM17786 (4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-yl)-N,4-dicyclohexyl-N-methylbutanamide::2-aminoquinazoline, 3a

SMILES: CN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N

InChI Key: InChIKey=JKQCQYBXDQPJNC-LJAQVGFWSA-N

Data: 4 KI 2 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 17786
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))	BDBM17786 ((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec UK Ltd Curated by ChEMBL					Assay Description Inhibition of human BACE1				Bioorg Med Chem Lett 20: 5329-33 (2010) Article DOI: 10.1016/j.bmcl.2010.06.089 BindingDB Entry DOI: 10.7270/Q2VQ32W7
Evotec UK Ltd Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM17786 ((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	11	-10.7	n/a	n/a	n/a	n/a	n/a	5.0	22
Johnson & Johnson Pharmaceutical					Assay Description BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...				J Med Chem 50: 4261-4 (2007) Article DOI: 10.1021/jm0705408 BindingDB Entry DOI: 10.7270/Q24M92T2
Johnson & Johnson Pharmaceutical					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM17786 ((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of recombinant beta-secretase 1				Bioorg Med Chem Lett 22: 5460-5 (2012) Article DOI: 10.1016/j.bmcl.2012.07.043 BindingDB Entry DOI: 10.7270/Q2BV7HQM
Purdue University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM17786 ((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec UK Ltd Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 20: 5329-33 (2010) Article DOI: 10.1016/j.bmcl.2010.06.089 BindingDB Entry DOI: 10.7270/Q2VQ32W7
Evotec UK Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM17786 ((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	4.0	22
Johnson & Johnson Pharmaceutical					Assay Description Cathepsin D activity was measured at pH 4 using a FRET peptide substrate. Compounds were preincubated with recombinant human liver cathepsin D for 20...				J Med Chem 50: 4261-4 (2007) Article DOI: 10.1021/jm0705408 BindingDB Entry DOI: 10.7270/Q24M92T2
Johnson & Johnson Pharmaceutical					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17786 ((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	7.4	22
Johnson & Johnson Pharmaceutical					Assay Description Renin activity was measured at pH 7.4 using a FRET peptide substrate. Compounds were added to recombinant human rennin and mixed before substrate was...				J Med Chem 50: 4261-4 (2007) Article DOI: 10.1021/jm0705408 BindingDB Entry DOI: 10.7270/Q24M92T2
Johnson & Johnson Pharmaceutical					More data for this Ligand-Target Pair