Found 48 hits with Last Name = 'jaton' and Initial = 'al' 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 E
(Homo sapiens (Human)) | BDBM50305527
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin E |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50294218
((3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-...)Show SMILES CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1 |r| Show InChI InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin D |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305544
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES CC(C)c1cccc(c1)C1(CC1)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(c3)C(=O)N1)N1CCCC1=O)c2 |r| Show InChI InChI=1S/C37H45N3O5/c1-25(2)27-9-6-10-29(20-27)37(13-14-37)38-24-34(41)33-19-26-8-5-11-31(18-26)44-16-3-4-17-45-32-22-28(36(43)39-33)21-30(23-32)40-15-7-12-35(40)42/h5-6,8-11,18,20-23,25,33-34,38,41H,3-4,7,12-17,19,24H2,1-2H3,(H,39,43)/t33-,34+/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 | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305542
(CHEMBL595016 | Propane-1-sulfonic acid{(S)-4-[(R)-...)Show SMILES CCCS(=O)(=O)N(C)c1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@H](O)CNCc1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C35H48N4O5S/c1-5-16-45(42,43)39(4)31-21-29-20-30(22-31)37-14-6-7-15-44-32-13-9-10-26(18-32)19-33(38-35(29)41)34(40)24-36-23-27-11-8-12-28(17-27)25(2)3/h8-13,17-18,20-22,25,33-34,36-37,40H,5-7,14-16,19,23-24H2,1-4H3,(H,38,41)/t33-,34+/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 | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50305527
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/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 | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305531
(CHEMBL595136 | Propane-1-sulfonic acid((S)-4-{(R)-...)Show SMILES CCCS(=O)(=O)N(C)c1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c2)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C37H50N4O5S/c1-5-18-47(44,45)41(4)32-23-29-22-31(24-32)38-16-6-7-17-46-33-13-8-10-27(19-33)20-34(40-36(29)43)35(42)25-39-37(14-15-37)30-12-9-11-28(21-30)26(2)3/h8-13,19,21-24,26,34-35,38-39,42H,5-7,14-18,20,25H2,1-4H3,(H,40,43)/t34-,35+/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 | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50294218
((3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-...)Show SMILES CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1 |r| Show InChI InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50305536
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES COCc1cc2cc(OCCCCOc3cccc(C[C@H](NC2=O)[C@H](O)CNC2(CC2)c2cccc(c2)C(C)C)c3)n1 |r| Show InChI InChI=1S/C34H43N3O5/c1-23(2)25-9-7-10-27(18-25)34(12-13-34)35-21-31(38)30-17-24-8-6-11-29(16-24)41-14-4-5-15-42-32-20-26(33(39)37-30)19-28(36-32)22-40-3/h6-11,16,18-20,23,30-31,35,38H,4-5,12-15,17,21-22H2,1-3H3,(H,37,39)/t30-,31+/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 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50305537
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES CC(C)c1cccc(c1)C1(CC1)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(C)n3)C(=O)N1)c2 |r| Show InChI InChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin E |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50305536
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES COCc1cc2cc(OCCCCOc3cccc(C[C@H](NC2=O)[C@H](O)CNC2(CC2)c2cccc(c2)C(C)C)c3)n1 |r| Show InChI InChI=1S/C34H43N3O5/c1-23(2)25-9-7-10-27(18-25)34(12-13-34)35-21-31(38)30-17-24-8-6-11-29(16-24)41-14-4-5-15-42-32-20-26(33(39)37-30)19-28(36-32)22-40-3/h6-11,16,18-20,23,30-31,35,38H,4-5,12-15,17,21-22H2,1-3H3,(H,37,39)/t30-,31+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin E |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50305533
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,29+/m0/s1 | PDB
UniProtKB/SwissProt
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 |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin E |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305536
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES COCc1cc2cc(OCCCCOc3cccc(C[C@H](NC2=O)[C@H](O)CNC2(CC2)c2cccc(c2)C(C)C)c3)n1 |r| Show InChI InChI=1S/C34H43N3O5/c1-23(2)25-9-7-10-27(18-25)34(12-13-34)35-21-31(38)30-17-24-8-6-11-29(16-24)41-14-4-5-15-42-32-20-26(33(39)37-30)19-28(36-32)22-40-3/h6-11,16,18-20,23,30-31,35,38H,4-5,12-15,17,21-22H2,1-3H3,(H,37,39)/t30-,31+/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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50305537
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES CC(C)c1cccc(c1)C1(CC1)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(C)n3)C(=O)N1)c2 |r| Show InChI InChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305527
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/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 | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305537
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES CC(C)c1cccc(c1)C1(CC1)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(C)n3)C(=O)N1)c2 |r| Show InChI InChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305543
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(cc(c4)C(=O)N2)N2COC=C2)c3)c1 |r,c:40| Show InChI InChI=1S/C34H42N4O4/c1-24(2)27-9-5-8-26(15-27)21-35-22-33(39)32-17-25-7-6-10-31(16-25)42-13-4-3-11-36-29-18-28(34(40)37-32)19-30(20-29)38-12-14-41-23-38/h5-10,12,14-16,18-20,24,32-33,35-36,39H,3-4,11,13,17,21-23H2,1-2H3,(H,37,40)/t32-,33+/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 |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305527
((4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phe...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/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 | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in APP-overexpressing CHO cells |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50294219
((3S,14R,16S)-16-((R)-1-hydroxy-2-(3-isopropylbenzy...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 |r| Show InChI InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| MMDB PDB Article PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305534
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H40N4O3/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(36)28-17-23-8-7-11-27(16-23)38-13-5-4-12-33-30-18-26(31(37)35-28)14-22(3)34-30/h6-11,14-16,18,21,28-29,32,36H,4-5,12-13,17,19-20H2,1-3H3,(H,33,34)(H,35,37)/t28-,29+/m0/s1 | PDB MMDB
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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305533
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,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 | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50294219
((3S,14R,16S)-16-((R)-1-hydroxy-2-(3-isopropylbenzy...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 |r| Show InChI InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| MMDB PDB Article PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305536
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES COCc1cc2cc(OCCCCOc3cccc(C[C@H](NC2=O)[C@H](O)CNC2(CC2)c2cccc(c2)C(C)C)c3)n1 |r| Show InChI InChI=1S/C34H43N3O5/c1-23(2)25-9-7-10-27(18-25)34(12-13-34)35-21-31(38)30-17-24-8-6-11-29(16-24)41-14-4-5-15-42-32-20-26(33(39)37-30)19-28(36-32)22-40-3/h6-11,16,18-20,23,30-31,35,38H,4-5,12-15,17,21-22H2,1-3H3,(H,37,39)/t30-,31+/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 |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in APP-overexpressing CHO cells |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305530
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-1-m...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC(C)(C)c1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C35H47N3O4/c1-24(2)27-11-9-12-29(20-27)35(3,4)37-22-33(39)32-19-25-10-8-13-31(18-25)42-15-7-6-14-36-30-17-26(23-41-5)16-28(21-30)34(40)38-32/h8-13,16-18,20-21,24,32-33,36-37,39H,6-7,14-15,19,22-23H2,1-5H3,(H,38,40)/t32-,33+/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 | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305528
((S)-4-{(R)-2-[1-(3-tert-Butyl-phenyl)-cyclopentyla...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CCCC1)c1cccc(c1)C(C)(C)C)c3 |r| Show InChI InChI=1S/C38H51N3O4/c1-37(2,3)30-12-10-13-31(24-30)38(15-5-6-16-38)40-25-35(42)34-22-27-11-9-14-33(21-27)45-18-8-7-17-39-32-20-28(26-44-4)19-29(23-32)36(43)41-34/h9-14,19-21,23-24,34-35,39-40,42H,5-8,15-18,22,25-26H2,1-4H3,(H,41,43)/t34-,35+/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 | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305533
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,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 | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in APP-overexpressing CHO cells |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305535
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc1cccc(c1)C(C)C)c3 |r| Show InChI InChI=1S/C33H43N3O4/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(37)31-18-24-8-7-11-30(17-24)40-13-5-4-12-35-29-16-26(22-39-3)15-28(19-29)33(38)36-31/h6-11,14-17,19,23,31-32,34-35,37H,4-5,12-13,18,20-22H2,1-3H3,(H,36,38)/t31-,32+/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 | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305529
((S)-4-{(R)-2-[1-(3-tert-Butyl-phenyl)-cyclobutylam...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC1(CCC1)c1cccc(c1)C(C)(C)C)c3 |r| Show InChI InChI=1S/C37H49N3O4/c1-36(2,3)29-11-8-12-30(23-29)37(14-9-15-37)39-24-34(41)33-21-26-10-7-13-32(20-26)44-17-6-5-16-38-31-19-27(25-43-4)18-28(22-31)35(42)40-33/h7-8,10-13,18-20,22-23,33-34,38-39,41H,5-6,9,14-17,21,24-25H2,1-4H3,(H,40,42)/t33-,34+/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 | 67 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305537
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyc...)Show SMILES CC(C)c1cccc(c1)C1(CC1)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(C)n3)C(=O)N1)c2 |r| Show InChI InChI=1S/C33H41N3O4/c1-22(2)25-9-7-10-27(19-25)33(12-13-33)34-21-30(37)29-18-24-8-6-11-28(17-24)39-14-4-5-15-40-31-20-26(32(38)36-29)16-23(3)35-31/h6-11,16-17,19-20,22,29-30,34,37H,4-5,12-15,18,21H2,1-3H3,(H,36,38)/t29-,30+/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in APP-overexpressing CHO cells |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305540
((S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-eth...)Show SMILES CC(C)c1cccc(c1)C(C)NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCOc3cc(cc(C)n3)C(=O)N1)c2 |r| Show InChI InChI=1S/C32H41N3O4/c1-21(2)25-10-8-11-26(18-25)23(4)33-20-30(36)29-17-24-9-7-12-28(16-24)38-13-5-6-14-39-31-19-27(32(37)35-29)15-22(3)34-31/h7-12,15-16,18-19,21,23,29-30,33,36H,5-6,13-14,17,20H2,1-4H3,(H,35,37)/t23?,29-,30+/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 | 83 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29754
(macrocyclic peptidomimetic, 3h)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50305533
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCOc4cc(cc(C)n4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O4/c1-21(2)25-10-6-9-24(15-25)19-32-20-29(35)28-17-23-8-7-11-27(16-23)37-12-4-5-13-38-30-18-26(31(36)34-28)14-22(3)33-30/h6-11,14-16,18,21,28-29,32,35H,4-5,12-13,17,19-20H2,1-3H3,(H,34,36)/t28-,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 | 156 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305539
((S)-4-{(R)-2-[1-(3-tert-Butyl-phenyl)-2-fluoro-eth...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC(CF)c1cccc(c1)C(C)(C)C)c3 |r| Show InChI InChI=1S/C35H46FN3O4/c1-35(2,3)28-11-8-10-26(19-28)32(21-36)38-22-33(40)31-18-24-9-7-12-30(17-24)43-14-6-5-13-37-29-16-25(23-42-4)15-27(20-29)34(41)39-31/h7-12,15-17,19-20,31-33,37-38,40H,5-6,13-14,18,21-23H2,1-4H3,(H,39,41)/t31-,32?,33+/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 | 177 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29750
(macrocyclic peptidomimetic, 3d)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C25H47N3O4/c1-5-6-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-7-8-10-12-14-23(30)27-20(4)25(32)28-21/h18-22,29H,5-17H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t18-,19-,20+,21+,22+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305532
((S)-4-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-e...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCNc4cccc(c4)C(=O)N2)c3)c1 |r| Show InChI InChI=1S/C31H39N3O3/c1-22(2)25-10-5-9-24(16-25)20-32-21-30(35)29-18-23-8-6-13-28(17-23)37-15-4-3-14-33-27-12-7-11-26(19-27)31(36)34-29/h5-13,16-17,19,22,29-30,32-33,35H,3-4,14-15,18,20-21H2,1-2H3,(H,34,36)/t29-,30+/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 | 292 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM29744
(hydroxyethylene tripeptide inhibitor, 1)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C |r| Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin D |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29748
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 590 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305541
((S)-4-{(R)-2-[1-(3-tert-Butyl-phenyl)-2-methoxy-et...)Show SMILES COCC(NC[C@@H](O)[C@@H]1Cc2cccc(OCCCCNc3cc(COC)cc(c3)C(=O)N1)c2)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C36H49N3O5/c1-36(2,3)29-12-9-11-27(20-29)33(24-43-5)38-22-34(40)32-19-25-10-8-13-31(18-25)44-15-7-6-14-37-30-17-26(23-42-4)16-28(21-30)35(41)39-32/h8-13,16-18,20-21,32-34,37-38,40H,6-7,14-15,19,22-24H2,1-5H3,(H,39,41)/t32-,33?,34+/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 | 668 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29744
(hydroxyethylene tripeptide inhibitor, 1)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C |r| Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM50294219
((3S,14R,16S)-16-((R)-1-hydroxy-2-(3-isopropylbenzy...)Show SMILES CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 |r| Show InChI InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin D |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM29750
(macrocyclic peptidomimetic, 3d)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C25H47N3O4/c1-5-6-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-7-8-10-12-14-23(30)27-20(4)25(32)28-21/h18-22,29H,5-17H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t18-,19-,20+,21+,22+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin D |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM29754
(macrocyclic peptidomimetic, 3h)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 8.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin D |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29754
(macrocyclic peptidomimetic, 3h)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C26H49N3O4/c1-6-7-16-27-25(32)20(3)18-23(30)22-17-19(2)14-12-10-8-9-11-13-15-24(31)29(5)21(4)26(33)28-22/h19-23,30H,6-18H2,1-5H3,(H,27,32)(H,28,33)/t19-,20-,21+,22+,23+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 8.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29748
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM29748
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of human cathepsin D |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29750
(macrocyclic peptidomimetic, 3d)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r| Show InChI InChI=1S/C25H47N3O4/c1-5-6-15-26-24(31)19(3)17-22(29)21-16-18(2)13-11-9-7-8-10-12-14-23(30)27-20(4)25(32)28-21/h18-22,29H,5-17H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t18-,19-,20+,21+,22+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM29744
(hydroxyethylene tripeptide inhibitor, 1)Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C |r| Show InChI InChI=1S/C25H49N3O4S/c1-8-9-13-26-24(31)19(6)16-22(29)21(15-18(4)5)28-25(32)20(12-14-33-7)27-23(30)11-10-17(2)3/h17-22,29H,8-16H2,1-7H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20+,21+,22+/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50305538
((S)-4-{(R)-2-[1-(3-tert-Butyl-phenyl)-2,2,2-triflu...)Show SMILES COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC(c1cccc(c1)C(C)(C)C)C(F)(F)F)c3 |r| Show InChI InChI=1S/C35H44F3N3O4/c1-34(2,3)27-11-8-10-25(19-27)32(35(36,37)38)40-21-31(42)30-18-23-9-7-12-29(17-23)45-14-6-5-13-39-28-16-24(22-44-4)15-26(20-28)33(43)41-30/h7-12,15-17,19-20,30-32,39-40,42H,5-6,13-14,18,21-22H2,1-4H3,(H,41,43)/t30-,31+,32?/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedicalResearch
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 expressed in Escherichia coli |
Bioorg Med Chem Lett 20: 603-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.092 BindingDB Entry DOI: 10.7270/Q2H1324C |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50294218
((3S,14R,16S)-16-((R)-1-hydroxy-2-((S)-6-isopropyl-...)Show SMILES CC(C)c1ccc2OC(C)(C)C[C@H](NC[C@@H](O)[C@@H]3C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N3)c2c1 |r| Show InChI InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 2.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation |
Bioorg Med Chem Lett 19: 1366-70 (2009)
Article DOI: 10.1016/j.bmcl.2009.01.055 BindingDB Entry DOI: 10.7270/Q2SB45S3 |
More data for this Ligand-Target Pair | |