BindingDB PrimarySearch

BDBM50305527 (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one::(S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopropylamino]-ethyl}-19-methoxymethyl-11-oxa-3,16-diaza-tricyclo[15.3.1.1*6,10*]docosa-1(21),6(22),7,9,17,19-hexaen-2-one::CHEMBL595066

SMILES: COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3

InChI Key: InChIKey=GCZHKZTYTMTFGU-JHOUSYSJSA-N

Data: 4 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50305527
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))	BDBM50305527 ((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...) 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	MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedicalResearch Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in APP-overexpressing CHO cells				Bioorg Med Chem Lett 20: 603-7 (2010) Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin E (Homo sapiens (Human))	BDBM50305527 ((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...) 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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedicalResearch Curated by ChEMBL					Assay Description Inhibition of cathepsin E				Bioorg Med Chem Lett 20: 603-7 (2010) Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50305527 ((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...) 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	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedicalResearch Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 603-7 (2010) Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50305527 ((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...) 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	MMDB PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedicalResearch Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli				Bioorg Med Chem Lett 20: 603-7 (2010) Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C
					More data for this Ligand-Target Pair				3D Structure (crystal)