BDBM50294218 (3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-2,2-dimethylchroman-4-ylamino)ethyl)-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione::CHEMBL558488

SMILES: CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1

InChI Key: InChIKey=MNENNUUKHSBOKZ-BEOVBFIISA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 50294218   

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))	BDBM50294218 ((3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-...) Show SMILES CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1 |r| Show InChI InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation				Bioorg Med Chem Lett 19: 1366-70 (2009) Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50294218 ((3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-...) Show SMILES CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1 |r| Show InChI InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human cathepsin D				Bioorg Med Chem Lett 19: 1366-70 (2009) Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50294218 ((3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-...) Show SMILES CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1 |r| Show InChI InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 19: 1366-70 (2009) Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3
					More data for this Ligand-Target Pair