BDBM50036581 CHEMBL3354247

SMILES: [H][C@]1(C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)CCN(C1)C(=O)CC1CCCC1

InChI Key: InChIKey=ZROUWOKUKKGJPH-HYBUGGRVSA-N

Data: 2 KI

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 = 50036581   

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))	BDBM50036581 (CHEMBL3354247) Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C2)C(=O)CC2CCCC2)C1=O Show InChI InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human BACE1 by FRET assay				Bioorg Med Chem Lett 24: 5455-9 (2015) Article DOI: 10.1016/j.bmcl.2014.10.006 BindingDB Entry DOI: 10.7270/Q2RJ4M38
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50036581 (CHEMBL3354247) Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C2)C(=O)CC2CCCC2)C1=O Show InChI InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin-D (unknown origin)				Bioorg Med Chem Lett 24: 5455-9 (2015) Article DOI: 10.1016/j.bmcl.2014.10.006 BindingDB Entry DOI: 10.7270/Q2RJ4M38
					More data for this Ligand-Target Pair