Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.8 BDBM171409

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))	BDBM171409 (US9085576, 43 | US9611261, Example 43) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-9(20)7-25-15(8)16(28)26-10-2-3-13(21)11(5-10)19(17(22)23)12-6-14(12)29-18(24)27-19/h2-5,7,12,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t12-,14+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	22.5	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))	BDBM171409 (US9085576, 43 | US9611261, Example 43) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-9(20)7-25-15(8)16(28)26-10-2-3-13(21)11(5-10)19(17(22)23)12-6-14(12)29-18(24)27-19/h2-5,7,12,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t12-,14+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	22.5	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))	BDBM171409 (US9085576, 43 | US9611261, Example 43) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-9(20)7-25-15(8)16(28)26-10-2-3-13(21)11(5-10)19(17(22)23)12-6-14(12)29-18(24)27-19/h2-5,7,12,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t12-,14+,19+/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	5.96E+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))	BDBM171409 (US9085576, 43 | US9611261, Example 43) Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H16ClF3N4O2/c1-8-4-9(20)7-25-15(8)16(28)26-10-2-3-13(21)11(5-10)19(17(22)23)12-6-14(12)29-18(24)27-19/h2-5,7,12,14,17H,6H2,1H3,(H2,24,27)(H,26,28)/t12-,14+,19+/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	5.96E+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