Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.5 BDBM372864

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))	BDBM372864 (US10246429, Example 271) Show SMILES COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(OCC3CCC3)cn2)ccc1F |r,t:9| Show InChI InChI=1S/C25H28F2N4O2S/c1-24(21-10-25(21,14-32-2)34-23(28)31-24)17-8-16(6-7-18(17)26)9-19(27)20-11-30-22(12-29-20)33-13-15-4-3-5-15/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3,(H2,28,31)/b19-9-/t21-,24+,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	716	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM372864 (US10246429, Example 271) Show SMILES COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(OCC3CCC3)cn2)ccc1F |r,t:9| Show InChI InChI=1S/C25H28F2N4O2S/c1-24(21-10-25(21,14-32-2)34-23(28)31-24)17-8-16(6-7-18(17)26)9-19(27)20-11-30-22(12-29-20)33-13-15-4-3-5-15/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3,(H2,28,31)/b19-9-/t21-,24+,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton									J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM372864 (US10246429, Example 271) Show SMILES COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(\C=C(/F)c2cnc(OCC3CCC3)cn2)ccc1F |r,t:9| Show InChI InChI=1S/C25H28F2N4O2S/c1-24(21-10-25(21,14-32-2)34-23(28)31-24)17-8-16(6-7-18(17)26)9-19(27)20-11-30-22(12-29-20)33-13-15-4-3-5-15/h6-9,11-12,15,21H,3-5,10,13-14H2,1-2H3,(H2,28,31)/b19-9-/t21-,24+,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Southampton					Assay Description Recombinant Cat D was expressed in CHO cells. The assay buffer for CatD is 0.05M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) i...				J Med Chem 49: 6652-5 (2006) BindingDB Entry DOI: 10.7270/Q23J3G8K
					More data for this Ligand-Target Pair