Compile Data Set for Download or QSAR

Found 170 hits with Last Name = 'jagodzinska' and Initial = 'bm'   

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))	BDBM50302846 (CHEMBL570165 | benzyl 3-((2R,3S)-3-acetamido-4-(3,...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCN(C1)C(=O)OCc1ccccc1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C35H43F2N3O4/c1-24(41)39-31(18-26-16-29(36)20-30(37)17-26)32(42)21-38-35(28-13-8-12-27(19-28)34(2,3)4)14-9-15-40(23-35)33(43)44-22-25-10-6-5-7-11-25/h5-8,10-13,16-17,19-20,31-32,38,42H,9,14-15,18,21-23H2,1-4H3,(H,39,41)/t31-,32+,35?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328048 (CHEMBL1257185) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cn(nn1)C12CC3CC(CC(C3)C1)C2 |r,TLB:26:29:32.31.36:34,THB:30:31:34:38.29.37,30:29:32.31.36:34,26:29:32:36.35.34,37:29:32:36.35.34,37:35:32:38.30.29| Show InChI InChI=1S/C30H41F2N5O2/c1-19(38)34-26(12-20-10-24(31)13-25(32)11-20)27(39)17-33-30(5-3-2-4-6-30)28-18-37(36-35-28)29-14-21-7-22(15-29)9-23(8-21)16-29/h10-11,13,18,21-23,26-27,33,39H,2-9,12,14-17H2,1H3,(H,34,38)/t21?,22?,23?,26-,27+,29?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302862 (CHEMBL566603 | N-((2S,3R)-4-((R)-3-(3-tert-butylph...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CCC(NO)=NC1)c1cccc(c1)C(C)(C)C |r,c:24| Show InChI InChI=1S/C27H36F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,35-36H,8-9,12,15-16H2,1-4H3,(H,30,33)(H,32,34)/t23-,24+,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328038 (CHEMBL1258467 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(CC(C)(C)C)cs1 |r| Show InChI InChI=1S/C27H38F2N2O2S/c1-18(32)31-23(12-19-10-21(28)14-22(29)11-19)24(33)16-30-27(8-6-5-7-9-27)25-13-20(17-34-25)15-26(2,3)4/h10-11,13-14,17,23-24,30,33H,5-9,12,15-16H2,1-4H3,(H,31,32)/t23-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328030 (CHEMBL1258001 | N-((2S,3R)-4-(1-(3-tert-butyl-5-(m...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(NS(C)(=O)=O)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C29H41F2N3O4S/c1-19(35)33-26(13-20-11-23(30)17-24(31)12-20)27(36)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)34-39(5,37)38/h11-12,14-17,26-27,32,34,36H,6-10,13,18H2,1-5H3,(H,33,35)/t26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328047 (CHEMBL1257184 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cn(C[Si](C)(C)C)nn1 |r| Show InChI InChI=1S/C24H37F2N5O2Si/c1-17(32)28-21(12-18-10-19(25)13-20(26)11-18)22(33)14-27-24(8-6-5-7-9-24)23-15-31(30-29-23)16-34(2,3)4/h10-11,13,15,21-22,27,33H,5-9,12,14,16H2,1-4H3,(H,28,32)/t21-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50378120 (CHEMBL609987) Show SMILES CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(CCc2[nH]ncc2C1)c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C29H36F2N4O2/c1-18(36)34-26(12-19-10-23(30)14-24(31)11-19)27(37)17-32-29(9-8-25-20(15-29)16-33-35-25)22-7-5-6-21(13-22)28(2,3)4/h5-7,10-11,13-14,16,26-27,32,37H,8-9,12,15,17H2,1-4H3,(H,33,35)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50378121 (CHEMBL609988) Show SMILES CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(CCc2nc(N)ncc2C1)c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C30H37F2N5O2/c1-18(38)36-26(12-19-10-23(31)14-24(32)11-19)27(39)17-35-30(22-7-5-6-21(13-22)29(2,3)4)9-8-25-20(15-30)16-34-28(33)37-25/h5-7,10-11,13-14,16,26-27,35,39H,8-9,12,15,17H2,1-4H3,(H,36,38)(H2,33,34,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328042 (CHEMBL1258687 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(CC(C)(C)C)no1 |r| Show InChI InChI=1S/C26H37F2N3O3/c1-17(32)30-22(12-18-10-19(27)13-20(28)11-18)23(33)16-29-26(8-6-5-7-9-26)24-14-21(31-34-24)15-25(2,3)4/h10-11,13-14,22-23,29,33H,5-9,12,15-16H2,1-4H3,(H,30,32)/t22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302843 (CHEMBL570298 | N-((2S,3R)-4-(4-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCNC(=O)C1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)16-31-27(8-9-30-25(35)15-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/t23-,24+,27?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302863 (CHEMBL583034 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](NO)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H38F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,30-31,33,35-36H,8-9,12,15-16H2,1-4H3,(H,32,34)/t23-,24+,25-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302838 (CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302855 (CHEMBL584547 | N-((2S,3R)-4-(3-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCC(C)=NC1)c1cccc(c1)C(C)(C)C |r,c:23| Show InChI InChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t25-,26+,28?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302852 (CHEMBL570745 | trans-N-((2S,3R)-4-(1-(3-tert-butyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](O)CC1)c1cccc(c1)C(C)(C)C |r,wU:14.15,18.18,wD:4.3,21.22,(-.23,-39.94,;-1.56,-39.17,;-1.56,-37.63,;-2.89,-39.94,;-2.9,-41.48,;-4.23,-42.25,;-5.56,-41.48,;-6.91,-42.25,;-8.24,-41.48,;-9.57,-42.25,;-8.24,-39.93,;-6.91,-39.15,;-6.91,-37.61,;-5.56,-39.93,;-1.56,-42.25,;-1.57,-43.79,;-.23,-41.48,;1.1,-42.26,;2.44,-41.49,;1.1,-40.72,;1.1,-39.18,;2.44,-38.4,;2.44,-36.86,;3.78,-39.18,;3.78,-40.72,;3.77,-42.26,;3.77,-43.8,;5.1,-44.56,;6.44,-43.79,;6.43,-42.24,;5.09,-41.48,;7.76,-41.47,;9.09,-42.23,;7.75,-39.93,;9.08,-40.68,)| Show InChI InChI=1S/C28H38F2N2O3/c1-18(33)32-25(14-19-12-22(29)16-23(30)13-19)26(35)17-31-28(10-8-24(34)9-11-28)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,24-26,31,34-35H,8-11,14,17H2,1-4H3,(H,32,33)/t24-,25-,26+,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328023 (CHEMBL1257531 | N-((2S,3R)-4-(1-(3-tert-butyl-5-fl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(F)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H37F3N2O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302857 (CHEMBL569608 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CS[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2S/c1-18(34)33-24(13-19-11-22(29)15-23(30)12-19)25(35)16-32-28(10-9-26(36-5)31-17-28)21-8-6-7-20(14-21)27(2,3)4/h6-8,11-12,14-15,24-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t24-,25+,26-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302858 (CHEMBL570762 | N-((2S,3R)-4-((3R,6R)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@@H](NC1)C(F)(F)F)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H36F5N3O2/c1-17(37)36-23(12-18-10-21(29)14-22(30)11-18)24(38)15-35-27(9-8-25(34-16-27)28(31,32)33)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,34-35,38H,8-9,12,15-16H2,1-4H3,(H,36,37)/t23-,24+,25+,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328046 (CHEMBL1258918 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cnn(CC(C)(C)C)c1 |r| Show InChI InChI=1S/C26H38F2N4O2/c1-18(33)31-23(12-19-10-21(27)13-22(28)11-19)24(34)15-29-26(8-6-5-7-9-26)20-14-30-32(16-20)17-25(2,3)4/h10-11,13-14,16,23-24,29,34H,5-9,12,15,17H2,1-4H3,(H,31,33)/t23-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328037 (CHEMBL1258466 | N-((2S,3R)-4-(1-(4-tert-butylthiop...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(cs1)C(C)(C)C |r| Show InChI InChI=1S/C26H36F2N2O2S/c1-17(31)30-22(12-18-10-20(27)14-21(28)11-18)23(32)15-29-26(8-6-5-7-9-26)24-13-19(16-33-24)25(2,3)4/h10-11,13-14,16,22-23,29,32H,5-9,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302858 (CHEMBL570762 | N-((2S,3R)-4-((3R,6R)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@@H](NC1)C(F)(F)F)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H36F5N3O2/c1-17(37)36-23(12-18-10-21(29)14-22(30)11-18)24(38)15-35-27(9-8-25(34-16-27)28(31,32)33)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,34-35,38H,8-9,12,15-16H2,1-4H3,(H,36,37)/t23-,24+,25+,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302853 (CHEMBL569609 | trans-N-((2S,3R)-4-(1-(3-tert-butyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](CO)CC1)c1cccc(c1)C(C)(C)C |r,wU:14.15,18.18,wD:4.3,21.22,(23.1,-39.62,;21.76,-38.85,;21.76,-37.31,;20.43,-39.61,;20.43,-41.15,;19.09,-41.92,;17.76,-41.15,;16.42,-41.92,;15.08,-41.15,;13.75,-41.92,;15.08,-39.6,;16.42,-38.82,;16.41,-37.28,;17.76,-39.6,;21.76,-41.93,;21.76,-43.47,;23.09,-41.16,;24.43,-41.93,;25.76,-41.17,;24.43,-40.4,;24.43,-38.85,;25.76,-38.07,;25.76,-36.53,;27.09,-35.76,;27.1,-38.85,;27.1,-40.4,;27.09,-41.93,;27.09,-43.47,;28.43,-44.24,;29.76,-43.46,;29.75,-41.92,;28.42,-41.16,;31.08,-41.14,;32.42,-41.9,;31.07,-39.6,;32.4,-40.36,)| Show InChI InChI=1S/C29H40F2N2O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(36)17-32-29(10-8-20(18-34)9-11-29)23-7-5-6-22(15-23)28(2,3)4/h5-7,12-13,15-16,20,26-27,32,34,36H,8-11,14,17-18H2,1-4H3,(H,33,35)/t20-,26-,27+,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328036 (CHEMBL1258353 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(C)c1csc(c1)C1(CCCCC1)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r| Show InChI InChI=1S/C25H34F2N2O2S/c1-16(2)19-12-24(32-15-19)25(7-5-4-6-8-25)28-14-23(31)22(29-17(3)30)11-18-9-20(26)13-21(27)10-18/h9-10,12-13,15-16,22-23,28,31H,4-8,11,14H2,1-3H3,(H,29,30)/t22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328035 (CHEMBL1258352 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(C)c1cc(cs1)C1(CCCCC1)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O |r| Show InChI InChI=1S/C25H34F2N2O2S/c1-16(2)24-12-19(15-32-24)25(7-5-4-6-8-25)28-14-23(31)22(29-17(3)30)11-18-9-20(26)13-21(27)10-18/h9-10,12-13,15-16,22-23,28,31H,4-8,11,14H2,1-3H3,(H,29,30)/t22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328024 (CHEMBL1257649 | N-((2S,3R)-4-(1-(3-bromo-5-tert-bu...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(Br)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H37BrF2N2O2/c1-18(34)33-25(12-19-10-23(30)16-24(31)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-22(29)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328031 (CHEMBL1258119 | N-((2S,3R)-4-(1-(3-acetyl-5-tert-b...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(cc(c1)C(C)(C)C)C(C)=O |r| Show InChI InChI=1S/C30H40F2N2O3/c1-19(35)22-14-23(29(3,4)5)16-24(15-22)30(9-7-6-8-10-30)33-18-28(37)27(34-20(2)36)13-21-11-25(31)17-26(32)12-21/h11-12,14-17,27-28,33,37H,6-10,13,18H2,1-5H3,(H,34,36)/t27-,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50328023 (CHEMBL1257531 | N-((2S,3R)-4-(1-(3-tert-butyl-5-fl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(F)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H37F3N2O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50328027 (CHEMBL1257773 | N-((2S,3R)-4-(1-(3-tert-butyl-5-me...) Show SMILES COc1cc(cc(c1)C1(CCCCC1)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)C(C)(C)C |r| Show InChI InChI=1S/C29H40F2N2O3/c1-19(34)33-26(13-20-11-23(30)17-24(31)12-20)27(35)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)36-5/h11-12,14-17,26-27,32,35H,6-10,13,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302849 (CHEMBL566810 | N-((2S,3R)-4-(3-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCC(=O)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)15-31-27(9-8-25(35)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/t23-,24+,27?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302855 (CHEMBL584547 | N-((2S,3R)-4-(3-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCC(C)=NC1)c1cccc(c1)C(C)(C)C |r,c:23| Show InChI InChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t25-,26+,28?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302856 (CHEMBL584731 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES C[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328025 (CHEMBL1257650 | N-((2S,3R)-4-(1-(3-tert-butyl-5-io...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(I)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H37F2IN2O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17H2,1-4H3,(H,33,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302838 (CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302839 (CHEMBL570556 | N-((2S,3R)-4-(4-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCOCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36F2N2O3/c1-18(32)31-24(14-19-12-22(28)16-23(29)13-19)25(33)17-30-27(8-10-34-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30,33H,8-11,14,17H2,1-4H3,(H,31,32)/t24-,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328026 (CHEMBL1257772 | N-((2S,3R)-4-(1-(3-tert-butyl-5-me...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(C)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C29H40F2N2O2/c1-19-11-22(28(3,4)5)16-23(12-19)29(9-7-6-8-10-29)32-18-27(35)26(33-20(2)34)15-21-13-24(30)17-25(31)14-21/h11-14,16-17,26-27,32,35H,6-10,15,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302870 (CHEMBL571433 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2ccccn2)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C32H41F2N5O2/c1-21(40)38-27(16-22-14-25(33)18-26(34)15-22)28(41)19-37-32(24-9-7-8-23(17-24)31(2,3)4)12-11-30(36-20-32)39-29-10-5-6-13-35-29/h5-10,13-15,17-18,27-28,30,36-37,41H,11-12,16,19-20H2,1-4H3,(H,35,39)(H,38,40)/t27-,28+,30-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50328027 (CHEMBL1257773 | N-((2S,3R)-4-(1-(3-tert-butyl-5-me...) Show SMILES COc1cc(cc(c1)C1(CCCCC1)NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)C(C)(C)C |r| Show InChI InChI=1S/C29H40F2N2O3/c1-19(34)33-26(13-20-11-23(30)17-24(31)12-20)27(35)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)36-5/h11-12,14-17,26-27,32,35H,6-10,13,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302856 (CHEMBL584731 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES C[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302857 (CHEMBL569608 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CS[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2S/c1-18(34)33-24(13-19-11-22(29)15-23(30)12-19)25(35)16-32-28(10-9-26(36-5)31-17-28)21-8-6-7-20(14-21)27(2,3)4/h6-8,11-12,14-15,24-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t24-,25+,26-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	84	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302871 (CHEMBL582817 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2cccs2)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C31H40F2N4O2S/c1-20(38)36-26(15-21-13-24(32)17-25(33)14-21)27(39)18-35-31(23-8-5-7-22(16-23)30(2,3)4)11-10-28(34-19-31)37-29-9-6-12-40-29/h5-9,12-14,16-17,26-28,34-35,37,39H,10-11,15,18-19H2,1-4H3,(H,36,38)/t26-,27+,28-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302848 (3-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hy...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCN(C1)C(N)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N4O3/c1-18(35)33-24(13-19-11-22(29)15-23(30)12-19)25(36)16-32-28(9-6-10-34(17-28)26(31)37)21-8-5-7-20(14-21)27(2,3)4/h5,7-8,11-12,14-15,24-25,32,36H,6,9-10,13,16-17H2,1-4H3,(H2,31,37)(H,33,35)/t24-,25+,28?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328028 (CHEMBL1257891 | N-((2S,3R)-4-(1-(3-tert-butyl-5-hy...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(O)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O3/c1-18(33)32-25(12-19-10-22(29)16-23(30)11-19)26(35)17-31-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(34)15-21/h10-11,13-16,25-26,31,34-35H,5-9,12,17H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50378122 (CHEMBL1163020) Show SMILES CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(CCc2nc(C)ncc2C1)c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C31H38F2N4O2/c1-19-34-17-22-16-31(10-9-27(22)36-19,24-8-6-7-23(14-24)30(3,4)5)35-18-29(39)28(37-20(2)38)13-21-11-25(32)15-26(33)12-21/h6-8,11-12,14-15,17,28-29,35,39H,9-10,13,16,18H2,1-5H3,(H,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50328030 (CHEMBL1258001 | N-((2S,3R)-4-(1-(3-tert-butyl-5-(m...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(NS(C)(=O)=O)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C29H41F2N3O4S/c1-19(35)33-26(13-20-11-23(30)17-24(31)12-20)27(36)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)34-39(5,37)38/h11-12,14-17,26-27,32,34,36H,6-10,13,18H2,1-5H3,(H,33,35)/t26-,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302864 (CHEMBL570982 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CON[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H40F2N4O3/c1-18(35)33-24(13-19-11-22(29)15-23(30)12-19)25(36)16-32-28(10-9-26(31-17-28)34-37-5)21-8-6-7-20(14-21)27(2,3)4/h6-8,11-12,14-15,24-26,31-32,34,36H,9-10,13,16-17H2,1-5H3,(H,33,35)/t24-,25+,26-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50328037 (CHEMBL1258466 | N-((2S,3R)-4-(1-(4-tert-butylthiop...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(cs1)C(C)(C)C |r| Show InChI InChI=1S/C26H36F2N2O2S/c1-17(31)30-22(12-18-10-20(27)14-21(28)11-18)23(32)15-29-26(8-6-5-7-9-26)24-13-19(16-33-24)25(2,3)4/h10-11,13-14,16,22-23,29,32H,5-9,12,15H2,1-4H3,(H,30,31)/t22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328029 (CHEMBL1257892 | N-((2S,3R)-4-(1-(3-amino-5-tert-bu...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(N)cc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2/c1-18(34)33-25(12-19-10-22(29)16-23(30)11-19)26(35)17-32-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(31)15-21/h10-11,13-16,25-26,32,35H,5-9,12,17,31H2,1-4H3,(H,33,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair

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