BDBM171459 US9085576, 93::US9085576, 98::US9611261, Example 98

SMILES: NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl

InChI Key: InChIKey=PZRUBQJUGSTHNP-IOHHAYIISA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 171459   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	19.1	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))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	44.3	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))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.30E+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
Cathepsin D (Homo sapiens (Human))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.16E+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
Beta-secretase 1 (Homo sapiens (Human))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	19.1	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))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.30E+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
Beta-secretase 1 (Homo sapiens (Human))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	44.3	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
Cathepsin D (Homo sapiens (Human))	BDBM171459 (US9085576, 93 | US9085576, 98 | US9611261, Example...) Show SMILES NC1=N[C@@](C(F)F)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1Cl |r,t:1| Show InChI InChI=1S/C19H14ClF2N5O2/c20-13-3-2-10(26-16(28)14-4-1-9(7-23)8-25-14)5-11(13)19(17(21)22)12-6-15(12)29-18(24)27-19/h1-5,8,12,15,17H,6H2,(H2,24,27)(H,26,28)/t12-,15+,19+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.16E+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