Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 447.4 BDBM171790

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM171790 (US9085576, 415 | US9611261, Example 415) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C21H20F3N5O3/c22-14-4-3-11(5-12(14)21(19(23)24)13-6-16(13)32-20(25)29-21)28-18(30)15-7-27-17(8-26-15)31-9-10-1-2-10/h3-5,7-8,10,13,16,19H,1-2,6,9H2,(H2,25,29)(H,28,30)/t13-,16+,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...				US Patent US9611261 (2017) BindingDB Entry DOI: 10.7270/Q21J9CW2
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM171790 (US9085576, 415 | US9611261, Example 415) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C21H20F3N5O3/c22-14-4-3-11(5-12(14)21(19(23)24)13-6-16(13)32-20(25)29-21)28-18(30)15-7-27-17(8-26-15)31-9-10-1-2-10/h3-5,7-8,10,13,16,19H,1-2,6,9H2,(H2,25,29)(H,28,30)/t13-,16+,21+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	4.2	n/a
AMGEN INC. US Patent					Assay Description The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...				US Patent US9085576 (2015) BindingDB Entry DOI: 10.7270/Q2CF9NWF
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM171790 (US9085576, 415 | US9611261, Example 415) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C21H20F3N5O3/c22-14-4-3-11(5-12(14)21(19(23)24)13-6-16(13)32-20(25)29-21)28-18(30)15-7-27-17(8-26-15)31-9-10-1-2-10/h3-5,7-8,10,13,16,19H,1-2,6,9H2,(H2,25,29)(H,28,30)/t13-,16+,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.47E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...				US Patent US9611261 (2017) BindingDB Entry DOI: 10.7270/Q21J9CW2
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM171790 (US9085576, 415 | US9611261, Example 415) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2cnc(OCC3CC3)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C21H20F3N5O3/c22-14-4-3-11(5-12(14)21(19(23)24)13-6-16(13)32-20(25)29-21)28-18(30)15-7-27-17(8-26-15)31-9-10-1-2-10/h3-5,7-8,10,13,16,19H,1-2,6,9H2,(H2,25,29)(H,28,30)/t13-,16+,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.47E+5	n/a	n/a	n/a	n/a	3.5	n/a
AMGEN INC. US Patent					Assay Description Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...				US Patent US9085576 (2015) BindingDB Entry DOI: 10.7270/Q2CF9NWF
					More data for this Ligand-Target Pair