Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 9641   

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
Cathepsin D (Homo sapiens (Human))	BDBM477894 (US10889579, Example 114) Show SMILES C[C@]1(C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F)C(=O)N1CCOCC1 |t:5| Show InChI InChI=1S/C26H27F2N5O3S/c1-4-9-36-22-15-30-21(14-31-22)20(28)13-17-5-6-19(27)18(12-17)25(2)16-26(3,37-24(29)32-25)23(34)33-7-10-35-11-8-33/h1,5-6,12-15H,7-11,16H2,2-3H3,(H2,29,32)/b20-13-/t25-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477880 (US10889579, Example 100) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |c:2,6| Show InChI InChI=1S/C18H14ClF2N3S/c1-18(6-7-25-17(22)24-18)13-8-11(2-4-14(13)20)9-15(21)16-5-3-12(19)10-23-16/h2-10H,1H3,(H2,22,24)/b15-9-/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477895 (US10889579, Example 115) Show SMILES C[C@]1(C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F)C(=O)NCC(F)F |t:5| Show InChI InChI=1S/C24H23F4N5O2S/c1-4-7-35-20-12-30-18(10-31-20)17(26)9-14-5-6-16(25)15(8-14)23(2)13-24(3,36-22(29)33-23)21(34)32-11-19(27)28/h1,5-6,8-10,12,19H,7,11,13H2,2-3H3,(H2,29,33)(H,32,34)/b17-9-/t23-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477881 (US10889579, Example 101) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |c:2,6| Show InChI InChI=1S/C19H14F2N4S/c1-19(6-7-26-18(23)25-19)14-8-12(2-4-15(14)20)9-16(21)17-5-3-13(10-22)11-24-17/h2-9,11H,1H3,(H2,23,25)/b16-9-/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477896 (US10889579, Example 116) Show SMILES CNC(=O)[C@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:9| Show InChI InChI=1S/C22H21F2N5OS/c1-21(12-22(2,19(30)27-3)31-20(26)29-21)15-8-13(4-6-16(15)23)9-17(24)18-7-5-14(10-25)11-28-18/h4-9,11H,12H2,1-3H3,(H2,26,29)(H,27,30)/b17-9-/t21-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477885 (US10889579, Example 105) Show SMILES COC(=O)[C@@H]1C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |t:8| Show InChI InChI=1S/C20H18ClF2N3O2S/c1-20(9-17(18(27)28-2)29-19(24)26-20)13-7-11(3-5-14(13)22)8-15(23)16-6-4-12(21)10-25-16/h3-8,10,17H,9H2,1-2H3,(H2,24,26)/b15-8-/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.37E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477892 ((4S,6R)-2-amino-4-(2-fluoro-5-((Z)-2-fluoro-2-(5-(...) Show SMILES CNC(=O)[C@@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:9| Show InChI InChI=1S/C23H23F2N5O2S/c1-5-8-32-19-12-28-18(11-29-19)17(25)10-14-6-7-16(24)15(9-14)22(2)13-23(3,20(31)27-4)33-21(26)30-22/h1,6-7,9-12H,8,13H2,2-4H3,(H2,26,30)(H,27,31)/b17-10-/t22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477886 ((4S,6S)-methyl 2-amino-4-(5-((Z)-2-(5-chloropyridi...) Show SMILES COC(=O)[C@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |t:9| Show InChI InChI=1S/C21H20ClF2N3O2S/c1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17/h4-10H,11H2,1-3H3,(H2,25,27)/b16-9-/t20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477889 (US10889579, Example 109) Show SMILES COC(=O)[C@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:9| Show InChI InChI=1S/C22H20F2N4O2S/c1-21(12-22(2,19(29)30-3)31-20(26)28-21)15-8-13(4-6-16(15)23)9-17(24)18-7-5-14(10-25)11-27-18/h4-9,11H,12H2,1-3H3,(H2,26,28)/b17-9-/t21-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477884 ((4S,6R)-methyl 2-amino-4-(5-((Z)-2-(5-chloropyridi...) Show SMILES COC(=O)[C@H]1C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |t:8| Show InChI InChI=1S/C20H18ClF2N3O2S/c1-20(9-17(18(27)28-2)29-19(24)26-20)13-7-11(3-5-14(13)22)8-15(23)16-6-4-12(21)10-25-16/h3-8,10,17H,9H2,1-2H3,(H2,24,26)/b15-8-/t17-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477893 (US10889579, Example 113) Show SMILES CNC(=O)[C@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2cnc(OCC#C)cn2)ccc1F |t:9| Show InChI InChI=1S/C23H23F2N5O2S/c1-5-8-32-19-12-28-18(11-29-19)17(25)10-14-6-7-16(24)15(9-14)22(2)13-23(3,20(31)27-4)33-21(26)30-22/h1,6-7,9-12H,8,13H2,2-4H3,(H2,26,30)(H,27,31)/b17-10-/t22-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.78E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477883 (US10889579, Example 103) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |c:6| Show InChI InChI=1S/C19H16F2N4S/c1-19(6-7-26-18(23)25-19)14-8-12(2-4-15(14)20)9-16(21)17-5-3-13(10-22)11-24-17/h2-5,8-9,11H,6-7H2,1H3,(H2,23,25)/b16-9-/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.86E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477882 (US10889579, Example 102) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |c:6| Show InChI InChI=1S/C18H16ClF2N3S/c1-18(6-7-25-17(22)24-18)13-8-11(2-4-14(13)20)9-15(21)16-5-3-12(19)10-23-16/h2-5,8-10H,6-7H2,1H3,(H2,22,24)/b15-9-/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.11E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477890 (US10889579, Example 110) Show SMILES C[C@]1(C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F)C(=O)N1CCOCC1 |t:5| Show InChI InChI=1S/C25H25F2N5O2S/c1-24(15-25(2,35-23(29)31-24)22(33)32-7-9-34-10-8-32)18-11-16(3-5-19(18)26)12-20(27)21-6-4-17(13-28)14-30-21/h3-6,11-12,14H,7-10,15H2,1-2H3,(H2,29,31)/b20-12-/t24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477887 (US10889579, Example 107) Show SMILES COC(=O)[C@@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(Cl)cn2)ccc1F |t:9| Show InChI InChI=1S/C21H20ClF2N3O2S/c1-20(11-21(2,18(28)29-3)30-19(25)27-20)14-8-12(4-6-15(14)23)9-16(24)17-7-5-13(22)10-26-17/h4-10H,11H2,1-3H3,(H2,25,27)/b16-9-/t20-,21+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477891 (US10889579, Example 111) Show SMILES C[C@@]1(C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F)C(=O)N1CCOCC1 |t:5| Show InChI InChI=1S/C25H25F2N5O2S/c1-24(15-25(2,35-23(29)31-24)22(33)32-7-9-34-10-8-32)18-11-16(3-5-19(18)26)12-20(27)21-6-4-17(13-28)14-30-21/h3-6,11-12,14H,7-10,15H2,1-2H3,(H2,29,31)/b20-12-/t24-,25+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.01E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM477888 ((4S,6R)-methyl 2-amino-4-(5-((Z)-2-(5-cyanopyridin...) Show SMILES COC(=O)[C@@]1(C)C[C@](C)(N=C(N)S1)c1cc(\C=C(/F)c2ccc(cn2)C#N)ccc1F |t:9| Show InChI InChI=1S/C22H20F2N4O2S/c1-21(12-22(2,19(29)30-3)31-20(26)28-21)15-8-13(4-6-16(15)23)9-17(24)18-7-5-14(10-25)11-27-18/h4-9,11H,12H2,1-3H3,(H2,26,28)/b17-9-/t21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.86E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. US Patent					Assay Description Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...				US Patent US10889579 (2021) BindingDB Entry DOI: 10.7270/Q241715H
					More data for this Ligand-Target Pair