BDBM50387058 CHEMBL2047045

SMILES: CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1

InChI Key: InChIKey=BEGCWPHKTGGGNN-HOQOQLLYSA-N

Data: 2 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 2 hits for monomerid = 50387058   

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))	BDBM50387058 (CHEMBL2047045) Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1 |r,t:17| Show InChI InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1	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	160	n/a	n/a	n/a	n/a	n/a	n/a
Link£ping University Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in human HEK293 cells expressing Swedish mutant APP assessed as reduction on amyloid beta (1 to 40) production after 24...				Bioorg Med Chem 20: 4377-89 (2012) Article DOI: 10.1016/j.bmc.2012.05.039 BindingDB Entry DOI: 10.7270/Q2N29Z06
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50387058 (CHEMBL2047045) Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2COC\C=C\C[C@@H](NC(=O)c3cc(C)cc(c3)C(=O)N2)c2ccccc2)c1 |r,t:17| Show InChI InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1	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	78	n/a	n/a	n/a	n/a	n/a	n/a
Link£ping University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) cells using Swedish mutant sequence Eu-EVNLDAEFK-quencher at 10 uM after 60 mins by...				Bioorg Med Chem 20: 4377-89 (2012) Article DOI: 10.1016/j.bmc.2012.05.039 BindingDB Entry DOI: 10.7270/Q2N29Z06
					More data for this Ligand-Target Pair				3D Structure (crystal)