Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50031116   

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))	BDBM50307380 (CHEMBL589771 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H53F2N5O9S/c1-27(2)40(44(56)47-24-29-13-9-7-10-14-29)50-43(55)39(59-5)23-38(52)37(25-60-36-21-33(45)20-34(46)22-36)49-42(54)32-17-31(18-35(19-32)51(4)26-61(6,57)58)41(53)48-28(3)30-15-11-8-12-16-30/h7-22,27-28,37-40,52H,23-26H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t28-,37+,38+,39-,40+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307379 (CHEMBL603119 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H55N5O9S/c1-29(2)40(44(54)45-26-31-16-10-7-11-17-31)48-43(53)39(57-5)25-38(50)37(27-58-36-20-14-9-15-21-36)47-42(52)34-22-33(23-35(24-34)49(4)28-59(6,55)56)41(51)46-30(3)32-18-12-8-13-19-32/h7-24,29-30,37-40,50H,25-28H2,1-6H3,(H,45,54)(H,46,51)(H,47,52)(H,48,53)/t30-,37+,38+,39-,40+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307385 (CHEMBL589644 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C45H56BrN5O9S/c1-29(2)41(45(56)47-25-31-13-9-7-10-14-31)50-44(55)40(59-5)24-39(52)38(27-60-26-32-17-19-36(46)20-18-32)49-43(54)35-21-34(22-37(23-35)51(4)28-61(6,57)58)42(53)48-30(3)33-15-11-8-12-16-33/h7-23,29-30,38-41,52H,24-28H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t30-,38+,39+,40-,41+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307381 (CHEMBL603118 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1ccc(Br)cc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H54BrN5O9S/c1-28(2)40(44(55)46-25-30-13-9-7-10-14-30)49-43(54)39(58-5)24-38(51)37(26-59-36-19-17-34(45)18-20-36)48-42(53)33-21-32(22-35(23-33)50(4)27-60(6,56)57)41(52)47-29(3)31-15-11-8-12-16-31/h7-23,28-29,37-40,51H,24-27H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t29-,37+,38+,39-,40+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307384 (CHEMBL602914 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C45H55F2N5O9S/c1-28(2)41(45(57)48-24-30-13-9-7-10-14-30)51-44(56)40(60-5)23-39(53)38(26-61-25-31-17-35(46)22-36(47)18-31)50-43(55)34-19-33(20-37(21-34)52(4)27-62(6,58)59)42(54)49-29(3)32-15-11-8-12-16-32/h7-22,28-29,38-41,53H,23-27H2,1-6H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56)/t29-,38+,39+,40-,41+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307374 (CHEMBL589487 | N-[(1S,2S,4R)-1-(3,5-difluorophenox...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)Nc1ccc(F)cc1 |r| Show InChI InChI=1S/C38H41F3N4O8S/c1-23(24-8-6-5-7-9-24)42-36(47)25-14-26(16-31(15-25)45(2)22-54(4,50)51)37(48)44-33(21-53-32-18-28(40)17-29(41)19-32)34(46)20-35(52-3)38(49)43-30-12-10-27(39)11-13-30/h5-19,23,33-35,46H,20-22H2,1-4H3,(H,42,47)(H,43,49)(H,44,48)/t23-,33+,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307375 (CHEMBL589377 | N-[(1S,2S,4R)-1-(3,5-difluorophenox...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)Nc1ccccc1 |r| Show InChI InChI=1S/C38H42F2N4O8S/c1-24(25-11-7-5-8-12-25)41-36(46)26-15-27(17-31(16-26)44(2)23-53(4,49)50)37(47)43-33(22-52-32-19-28(39)18-29(40)20-32)34(45)21-35(51-3)38(48)42-30-13-9-6-10-14-30/h5-20,24,33-35,45H,21-23H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t24-,33+,34+,35-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307382 (CHEMBL605967 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](COc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](OC)C(=O)NC1CC1 |r| Show InChI InChI=1S/C30H39F2N3O6/c1-4-11-35(12-5-2)30(39)20-8-6-7-19(13-20)28(37)34-25(18-41-24-15-21(31)14-22(32)16-24)26(36)17-27(40-3)29(38)33-23-9-10-23/h6-8,13-16,23,25-27,36H,4-5,9-12,17-18H2,1-3H3,(H,33,38)(H,34,37)/t25-,26-,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307377 (CHEMBL603121 | N-[(1S,2S,4R)-1-(3,5-Difluorophenox...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C36H46F2N4O8S/c1-22(2)19-39-36(46)33(49-5)18-32(43)31(20-50-30-16-27(37)15-28(38)17-30)41-35(45)26-12-25(13-29(14-26)42(4)21-51(6,47)48)34(44)40-23(3)24-10-8-7-9-11-24/h7-17,22-23,31-33,43H,18-21H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t23-,31+,32+,33-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307379 (CHEMBL603119 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H55N5O9S/c1-29(2)40(44(54)45-26-31-16-10-7-11-17-31)48-43(53)39(57-5)25-38(50)37(27-58-36-20-14-9-15-21-36)47-42(52)34-22-33(23-35(24-34)49(4)28-59(6,55)56)41(51)46-30(3)32-18-12-8-13-19-32/h7-24,29-30,37-40,50H,25-28H2,1-6H3,(H,45,54)(H,46,51)(H,47,52)(H,48,53)/t30-,37+,38+,39-,40+/m1/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	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307381 (CHEMBL603118 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1ccc(Br)cc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H54BrN5O9S/c1-28(2)40(44(55)46-25-30-13-9-7-10-14-30)49-43(54)39(58-5)24-38(51)37(26-59-36-19-17-34(45)18-20-36)48-42(53)33-21-32(22-35(23-33)50(4)27-60(6,56)57)41(52)47-29(3)31-15-11-8-12-16-31/h7-23,28-29,37-40,51H,24-27H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t29-,37+,38+,39-,40+/m1/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	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307380 (CHEMBL589771 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H53F2N5O9S/c1-27(2)40(44(56)47-24-29-13-9-7-10-14-29)50-43(55)39(59-5)23-38(52)37(25-60-36-21-33(45)20-34(46)22-36)49-42(54)32-17-31(18-35(19-32)51(4)26-61(6,57)58)41(53)48-28(3)30-15-11-8-12-16-30/h7-22,27-28,37-40,52H,23-26H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t28-,37+,38+,39-,40+/m1/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	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307376 (CHEMBL589772 | N-[(1S,2S,4R)-4-Benzylcarbamoyl-1-(...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C39H44F2N4O8S/c1-25(27-13-9-6-10-14-27)43-37(47)28-15-29(17-32(16-28)45(2)24-54(4,50)51)38(48)44-34(23-53-33-19-30(40)18-31(41)20-33)35(46)21-36(52-3)39(49)42-22-26-11-7-5-8-12-26/h5-20,25,34-36,46H,21-24H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t25-,34+,35+,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307378 (CHEMBL603120 | N-[(1S,2S,4R)-4-Cyclopropylcarbamoy...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)NC1CC1 |r| Show InChI InChI=1S/C35H42F2N4O8S/c1-21(22-8-6-5-7-9-22)38-33(43)23-12-24(14-28(13-23)41(2)20-50(4,46)47)34(44)40-30(19-49-29-16-25(36)15-26(37)17-29)31(42)18-32(48-3)35(45)39-27-10-11-27/h5-9,12-17,21,27,30-32,42H,10-11,18-20H2,1-4H3,(H,38,43)(H,39,45)(H,40,44)/t21-,30+,31+,32-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307374 (CHEMBL589487 | N-[(1S,2S,4R)-1-(3,5-difluorophenox...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)Nc1ccc(F)cc1 |r| Show InChI InChI=1S/C38H41F3N4O8S/c1-23(24-8-6-5-7-9-24)42-36(47)25-14-26(16-31(15-25)45(2)22-54(4,50)51)37(48)44-33(21-53-32-18-28(40)17-29(41)19-32)34(46)20-35(52-3)38(49)43-30-12-10-27(39)11-13-30/h5-19,23,33-35,46H,20-22H2,1-4H3,(H,42,47)(H,43,49)(H,44,48)/t23-,33+,34+,35-/m1/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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307375 (CHEMBL589377 | N-[(1S,2S,4R)-1-(3,5-difluorophenox...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)Nc1ccccc1 |r| Show InChI InChI=1S/C38H42F2N4O8S/c1-24(25-11-7-5-8-12-25)41-36(46)26-15-27(17-31(16-26)44(2)23-53(4,49)50)37(47)43-33(22-52-32-19-28(39)18-29(40)20-32)34(45)21-35(51-3)38(48)42-30-13-9-6-10-14-30/h5-20,24,33-35,45H,21-23H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t24-,33+,34+,35-/m1/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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307376 (CHEMBL589772 | N-[(1S,2S,4R)-4-Benzylcarbamoyl-1-(...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C39H44F2N4O8S/c1-25(27-13-9-6-10-14-27)43-37(47)28-15-29(17-32(16-28)45(2)24-54(4,50)51)38(48)44-34(23-53-33-19-30(40)18-31(41)20-33)35(46)21-36(52-3)39(49)42-22-26-11-7-5-8-12-26/h5-20,25,34-36,46H,21-24H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t25-,34+,35+,36-/m1/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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307377 (CHEMBL603121 | N-[(1S,2S,4R)-1-(3,5-Difluorophenox...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)NCC(C)C |r| Show InChI InChI=1S/C36H46F2N4O8S/c1-22(2)19-39-36(46)33(49-5)18-32(43)31(20-50-30-16-27(37)15-28(38)17-30)41-35(45)26-12-25(13-29(14-26)42(4)21-51(6,47)48)34(44)40-23(3)24-10-8-7-9-11-24/h7-17,22-23,31-33,43H,18-21H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t23-,31+,32+,33-/m1/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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307378 (CHEMBL603120 | N-[(1S,2S,4R)-4-Cyclopropylcarbamoy...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)NC1CC1 |r| Show InChI InChI=1S/C35H42F2N4O8S/c1-21(22-8-6-5-7-9-22)38-33(43)23-12-24(14-28(13-23)41(2)20-50(4,46)47)34(44)40-30(19-49-29-16-25(36)15-26(37)17-29)31(42)18-32(48-3)35(45)39-27-10-11-27/h5-9,12-17,21,27,30-32,42H,10-11,18-20H2,1-4H3,(H,38,43)(H,39,45)(H,40,44)/t21-,30+,31+,32-/m1/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	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50307383 (CHEMBL589627 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](COCc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](OC)C(=O)NC1CC1 |r| Show InChI InChI=1S/C31H41F2N3O6/c1-4-11-36(12-5-2)31(40)22-8-6-7-21(15-22)29(38)35-26(19-42-18-20-13-23(32)16-24(33)14-20)27(37)17-28(41-3)30(39)34-25-9-10-25/h6-8,13-16,25-28,37H,4-5,9-12,17-19H2,1-3H3,(H,34,39)(H,35,38)/t26-,27-,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair