Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 516.5 BDBM50510986

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

Found 3 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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50510986 (CHEMBL4459222) Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)cc(F)c1F |r,c:10| Show InChI InChI=1S/C23H22F2N6O4S/c1-22(16-7-23(16,11-33-2)36-21(26)31-22)13-5-12(6-14(24)19(13)25)30-20(32)15-8-29-17(9-28-15)35-10-18-27-3-4-34-18/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,26,31)(H,30,32)/t16-,22+,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...				J Med Chem 63: 2263-2281 (2020) Article DOI: 10.1021/acs.jmedchem.9b01034 BindingDB Entry DOI: 10.7270/Q2ZK5M0H
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50510986 (CHEMBL4459222) Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)cc(F)c1F |r,c:10| Show InChI InChI=1S/C23H22F2N6O4S/c1-22(16-7-23(16,11-33-2)36-21(26)31-22)13-5-12(6-14(24)19(13)25)30-20(32)15-8-29-17(9-28-15)35-10-18-27-3-4-34-18/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,26,31)(H,30,32)/t16-,22+,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by...				J Med Chem 63: 2263-2281 (2020) Article DOI: 10.1021/acs.jmedchem.9b01034 BindingDB Entry DOI: 10.7270/Q2ZK5M0H
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50510986 (CHEMBL4459222) Show SMILES [H][C@@]12C[C@]1(COC)SC(N)=N[C@]2(C)c1cc(NC(=O)c2cnc(OCc3ncco3)cn2)cc(F)c1F |r,c:10| Show InChI InChI=1S/C23H22F2N6O4S/c1-22(16-7-23(16,11-33-2)36-21(26)31-22)13-5-12(6-14(24)19(13)25)30-20(32)15-8-29-17(9-28-15)35-10-18-27-3-4-34-18/h3-6,8-9,16H,7,10-11H2,1-2H3,(H2,26,31)(H,30,32)/t16-,22+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRE...				J Med Chem 63: 2263-2281 (2020) Article DOI: 10.1021/acs.jmedchem.9b01034 BindingDB Entry DOI: 10.7270/Q2ZK5M0H
					More data for this Ligand-Target Pair