Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 416.3 BDBM171664

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))	BDBM171664 (US9085576, 298 | US9611261, Example 298) Show SMILES Cc1cc(NC(=O)c2ncc(cn2)C#N)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C19H15F3N6O2/c1-8-2-10(27-16(29)15-25-6-9(5-23)7-26-15)3-12(14(8)20)19(17(21)22)11-4-13(11)30-18(24)28-19/h2-3,6-7,11,13,17H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,13+,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	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))	BDBM171664 (US9085576, 298 | US9611261, Example 298) Show SMILES Cc1cc(NC(=O)c2ncc(cn2)C#N)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C19H15F3N6O2/c1-8-2-10(27-16(29)15-25-6-9(5-23)7-26-15)3-12(14(8)20)19(17(21)22)11-4-13(11)30-18(24)28-19/h2-3,6-7,11,13,17H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,13+,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	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))	BDBM171664 (US9085576, 298 | US9611261, Example 298) Show SMILES Cc1cc(NC(=O)c2ncc(cn2)C#N)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C19H15F3N6O2/c1-8-2-10(27-16(29)15-25-6-9(5-23)7-26-15)3-12(14(8)20)19(17(21)22)11-4-13(11)30-18(24)28-19/h2-3,6-7,11,13,17H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,13+,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	>4.00E+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))	BDBM171664 (US9085576, 298 | US9611261, Example 298) Show SMILES Cc1cc(NC(=O)c2ncc(cn2)C#N)cc(c1F)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:22| Show InChI InChI=1S/C19H15F3N6O2/c1-8-2-10(27-16(29)15-25-6-9(5-23)7-26-15)3-12(14(8)20)19(17(21)22)11-4-13(11)30-18(24)28-19/h2-3,6-7,11,13,17H,4H2,1H3,(H2,24,28)(H,27,29)/t11-,13+,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	>4.00E+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