BDBM50386524 CHEMBL2047887

SMILES: CCCN1CCC[C@@]11CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)C(C)C)C1=O

InChI Key: InChIKey=MOXAMLWWFJKUEH-XGZLTPBASA-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 = 50386524   

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))	BDBM50386524 (CHEMBL2047887) Show SMILES CCCN1CCC[C@@]11CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)C(C)C)C1=O |r| Show InChI InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human BACE-1 mediated amyloid beta 40 release in human HEK293 cells				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386524 (CHEMBL2047887) Show SMILES CCCN1CCC[C@@]11CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(c2)C(C)C)C1=O |r| Show InChI InChI=1S/C33H48N4O3/c1-5-17-36-18-10-15-33(36)16-19-37(32(33)40)25(4)31(39)35-29(21-26-11-7-6-8-12-26)30(38)23-34-22-27-13-9-14-28(20-27)24(2)3/h6-9,11-14,20,24-25,29-30,34,38H,5,10,15-19,21-23H2,1-4H3,(H,35,39)/t25-,29-,30+,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair				3D Structure (crystal)