BDBM50033402 CHEMBL3357662

SMILES: [H][C@@]12OCCC[C@@]1(C)Oc1ccc(cc1[C@@]21COC(N)=N1)-c1cccnc1F

InChI Key: InChIKey=DMNHLGOPJBTFQJ-RLLQIKCJSA-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 = 50033402   

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))	BDBM50033402 (CHEMBL3357662) Show SMILES [H][C@@]12OCCC[C@@]1(C)Oc1ccc(cc1[C@@]21COC(N)=N1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma Curated by ChEMBL					Assay Description Inhibition of purified recombinant human BACE1 expressed in CHO cells assessed as uncleaved biotinylated sAPP after 2 hrs by HTRF assay				J Med Chem 57: 10112-29 (2014) Article DOI: 10.1021/jm5015132 BindingDB Entry DOI: 10.7270/Q2348N0T
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50033402 (CHEMBL3357662) Show SMILES [H][C@@]12OCCC[C@@]1(C)Oc1ccc(cc1[C@@]21COC(N)=N1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma Curated by ChEMBL					Assay Description Inhibition of BACE1 in HEK293 cells expressing swedish double mutant APP assessed as amyloid beta (1 to 40) peptide level after 7 hrs by HTRF assay				J Med Chem 57: 10112-29 (2014) Article DOI: 10.1021/jm5015132 BindingDB Entry DOI: 10.7270/Q2348N0T
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50033402 (CHEMBL3357662) Show SMILES [H][C@@]12OCCC[C@@]1(C)Oc1ccc(cc1[C@@]21COC(N)=N1)-c1cccnc1F |r,c:22| Show InChI InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma Curated by ChEMBL					Assay Description Inhibition of cathepsin D purified from human spleen after 1 hr by FRET assay				J Med Chem 57: 10112-29 (2014) Article DOI: 10.1021/jm5015132 BindingDB Entry DOI: 10.7270/Q2348N0T
					More data for this Ligand-Target Pair