BDBM50305533 (S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-19-methyl-11,16-dioxa-3,18-diaza-tricyclo[15.3.1.1*6,10*]docosa-1(21),6(22),7,9,17,19-hexaen-2-one::CHEMBL589369

SMILES: CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1

InChI Key: InChIKey=TVDHOONBSNHWKJ-URLMMPGGSA-N

Data: 4 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 4 hits for monomerid = 50305533   

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 (Homo sapiens (Human))	BDBM50305533 ((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...) Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,29+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	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
Cathepsin E (Homo sapiens (Human))	BDBM50305533 ((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...) Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	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))	BDBM50305533 ((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...) Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,29+/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 Similars	Article PubMed	n/a	n/a	156	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))	BDBM50305533 ((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...) Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,29+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	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