Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 403.3 BDBM171660

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))	BDBM171660 (US9085576, 294 | US9611261, Example 294) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(C)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H19F2N5O3/c1-9-3-4-10(25-16(27)13-7-24-15(28-2)8-23-13)5-11(9)19(17(20)21)12-6-14(12)29-18(22)26-19/h3-5,7-8,12,14,17H,6H2,1-2H3,(H2,22,26)(H,25,27)/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	314	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM171660 (US9085576, 294 | US9611261, Example 294) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(C)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H19F2N5O3/c1-9-3-4-10(25-16(27)13-7-24-15(28-2)8-23-13)5-11(9)19(17(20)21)12-6-14(12)29-18(22)26-19/h3-5,7-8,12,14,17H,6H2,1-2H3,(H2,22,26)(H,25,27)/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	314	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
Cathepsin D (Homo sapiens (Human))	BDBM171660 (US9085576, 294 | US9611261, Example 294) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(C)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H19F2N5O3/c1-9-3-4-10(25-16(27)13-7-24-15(28-2)8-23-13)5-11(9)19(17(20)21)12-6-14(12)29-18(22)26-19/h3-5,7-8,12,14,17H,6H2,1-2H3,(H2,22,26)(H,25,27)/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	6.84E+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))	BDBM171660 (US9085576, 294 | US9611261, Example 294) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(C)c(c1)[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:21| Show InChI InChI=1S/C19H19F2N5O3/c1-9-3-4-10(25-16(27)13-7-24-15(28-2)8-23-13)5-11(9)19(17(20)21)12-6-14(12)29-18(22)26-19/h3-5,7-8,12,14,17H,6H2,1-2H3,(H2,22,26)(H,25,27)/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	6.84E+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