Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 461.4 BDBM50061583

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50061583 (CHEMBL3394047) Show SMILES CC1(C)CN(CCO1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:26| Show InChI InChI=1S/C25H24FN5O3/c1-24(2)13-31(8-9-33-24)21-11-18-20(12-29-21)34-19-6-5-15(16-4-3-7-28-22(16)26)10-17(19)25(18)14-32-23(27)30-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,30)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061583 (CHEMBL3394047) Show SMILES CC1(C)CN(CCO1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:26| Show InChI InChI=1S/C25H24FN5O3/c1-24(2)13-31(8-9-33-24)21-11-18-20(12-29-21)34-19-6-5-15(16-4-3-7-28-22(16)26)10-17(19)25(18)14-32-23(27)30-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,30)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) by fluorescence assay				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50061583 (CHEMBL3394047) Show SMILES CC1(C)CN(CCO1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:26| Show InChI InChI=1S/C25H24FN5O3/c1-24(2)13-31(8-9-33-24)21-11-18-20(12-29-21)34-19-6-5-15(16-4-3-7-28-22(16)26)10-17(19)25(18)14-32-23(27)30-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,30)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50061583 (CHEMBL3394047) Show SMILES CC1(C)CN(CCO1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:26| Show InChI InChI=1S/C25H24FN5O3/c1-24(2)13-31(8-9-33-24)21-11-18-20(12-29-21)34-19-6-5-15(16-4-3-7-28-22(16)26)10-17(19)25(18)14-32-23(27)30-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,30)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				Bioorg Med Chem Lett 25: 767-74 (2015) Article DOI: 10.1016/j.bmcl.2014.12.092 BindingDB Entry DOI: 10.7270/Q21G0NXQ
					More data for this Ligand-Target Pair