Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 438.8 BDBM171488

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))	BDBM171488 (US9085576, 122 | US9611261, Example 122) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(Cl)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C20H18ClF3N4O2/c1-9-4-10(17(23)24)7-26-16(9)18(29)27-11-2-3-14(21)12(5-11)20(8-22)13-6-15(13)30-19(25)28-20/h2-5,7,13,15,17H,6,8H2,1H3,(H2,25,28)(H,27,29)/t13-,15+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	99	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))	BDBM171488 (US9085576, 122 | US9611261, Example 122) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(Cl)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C20H18ClF3N4O2/c1-9-4-10(17(23)24)7-26-16(9)18(29)27-11-2-3-14(21)12(5-11)20(8-22)13-6-15(13)30-19(25)28-20/h2-5,7,13,15,17H,6,8H2,1H3,(H2,25,28)(H,27,29)/t13-,15+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	99	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))	BDBM171488 (US9085576, 122 | US9611261, Example 122) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(Cl)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C20H18ClF3N4O2/c1-9-4-10(17(23)24)7-26-16(9)18(29)27-11-2-3-14(21)12(5-11)20(8-22)13-6-15(13)30-19(25)28-20/h2-5,7,13,15,17H,6,8H2,1H3,(H2,25,28)(H,27,29)/t13-,15+,20+/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	1.07E+6	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))	BDBM171488 (US9085576, 122 | US9611261, Example 122) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(Cl)c(c1)[C@@]1(CF)N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C20H18ClF3N4O2/c1-9-4-10(17(23)24)7-26-16(9)18(29)27-11-2-3-14(21)12(5-11)20(8-22)13-6-15(13)30-19(25)28-20/h2-5,7,13,15,17H,6,8H2,1H3,(H2,25,28)(H,27,29)/t13-,15+,20+/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	1.07E+6	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