Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 406.8 BDBM171661

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))	BDBM171661 (US9085576, 295 | US9611261, Example 295) Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:20| Show InChI InChI=1S/C19H17ClF2N4O2/c1-9-2-4-11(25-16(27)14-5-3-10(20)8-24-14)6-12(9)19(17(21)22)13-7-15(13)28-18(23)26-19/h2-6,8,13,15,17H,7H2,1H3,(H2,23,26)(H,25,27)/t13-,15+,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	90.3	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))	BDBM171661 (US9085576, 295 | US9611261, Example 295) Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:20| Show InChI InChI=1S/C19H17ClF2N4O2/c1-9-2-4-11(25-16(27)14-5-3-10(20)8-24-14)6-12(9)19(17(21)22)13-7-15(13)28-18(23)26-19/h2-6,8,13,15,17H,7H2,1H3,(H2,23,26)(H,25,27)/t13-,15+,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	90.3	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))	BDBM171661 (US9085576, 295 | US9611261, Example 295) Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:20| Show InChI InChI=1S/C19H17ClF2N4O2/c1-9-2-4-11(25-16(27)14-5-3-10(20)8-24-14)6-12(9)19(17(21)22)13-7-15(13)28-18(23)26-19/h2-6,8,13,15,17H,7H2,1H3,(H2,23,26)(H,25,27)/t13-,15+,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	4.64E+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))	BDBM171661 (US9085576, 295 | US9611261, Example 295) Show SMILES Cc1ccc(NC(=O)c2ccc(Cl)cn2)cc1[C@]1(N=C(N)O[C@@H]2C[C@H]12)C(F)F |r,t:20| Show InChI InChI=1S/C19H17ClF2N4O2/c1-9-2-4-11(25-16(27)14-5-3-10(20)8-24-14)6-12(9)19(17(21)22)13-7-15(13)28-18(23)26-19/h2-6,8,13,15,17H,7H2,1H3,(H2,23,26)(H,25,27)/t13-,15+,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	4.64E+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