Found 41 hits for monomerid = 15796,50210721,50210717,50227345,50227347,50317064,50374253,50372181,50372182,50372183,50372184,50372185,50372186,50372187,50372188 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Cathepsin E
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Binding affinity to human cathepsin E |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 24 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of cathepsin E |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
DrugBank antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 291 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
DrugBank antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 291 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Binding affinity to human cathepsin D |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227347
 (CHEMBL270153 | N1-((1R,2S)-3-(3,5-difluorophenyl)-...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCCCN1 Show InChI InChI=1S/C29H39F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h12-15,17-18,25-27,32,35H,4-11,16H2,1-3H3,(H,33,36)/t25-,26+,27-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 18: 3236-41 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227345
 (CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1 Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 18: 3236-41 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50317064
 (CHEMBL1087579 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CNCCN1 Show InChI InChI=1S/C28H38F2N4O3/c1-4-8-34(9-5-2)28(37)21-11-18(3)10-20(15-21)27(36)33-24(26(35)25-17-31-6-7-32-25)14-19-12-22(29)16-23(30)13-19/h10-13,15-16,24-26,31-32,35H,4-9,14,17H2,1-3H3,(H,33,36)/t24-,25+,26-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 490 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition oh BACE1 |
Bioorg Med Chem Lett 20: 2837-42 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.050 BindingDB Entry DOI: 10.7270/Q2BK1CH7 |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 165 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human HEK293 cells assessed as inhibition of amyloid beta 40 production |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50374253
 (CHEMBL403195)Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50374253
 (CHEMBL403195)Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in human HEK293 cells assessed as inhibition of amyloid beta 40 production |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227345
 (CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1 Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 522 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372187
 (CHEMBL404078)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCC1CC1 Show InChI InChI=1S/C33H45F2N3O4/c1-4-10-38(11-5-2)33(41)25-13-21(3)12-24(17-25)32(40)37-30(16-23-14-26(34)18-27(35)15-23)31(39)29-19-28(8-9-36-29)42-20-22-6-7-22/h12-15,17-18,22,28-31,36,39H,4-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29+,30-,31+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227347
 (CHEMBL270153 | N1-((1R,2S)-3-(3,5-difluorophenyl)-...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCCCN1 Show InChI InChI=1S/C29H39F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h12-15,17-18,25-27,32,35H,4-11,16H2,1-3H3,(H,33,36)/t25-,26+,27-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372184
 (CHEMBL402276)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCC1CCCCC1 Show InChI InChI=1S/C36H51F2N3O4/c1-4-13-41(14-5-2)36(44)28-16-24(3)15-27(20-28)35(43)40-33(19-26-17-29(37)21-30(38)18-26)34(42)32-22-31(11-12-39-32)45-23-25-9-7-6-8-10-25/h15-18,20-21,25,31-34,39,42H,4-14,19,22-23H2,1-3H3,(H,40,43)/t31-,32+,33-,34+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| 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 |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372185
 (CHEMBL256372)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCCN(C)C Show InChI InChI=1S/C33H48F2N4O4/c1-6-10-39(11-7-2)33(42)25-15-22(3)14-24(19-25)32(41)37-30(18-23-16-26(34)20-27(35)17-23)31(40)29-21-28(8-9-36-29)43-13-12-38(4)5/h14-17,19-20,28-31,36,40H,6-13,18,21H2,1-5H3,(H,37,41)/t28-,29+,30-,31+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372186
 (CHEMBL257645)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCCOC Show InChI InChI=1S/C32H45F2N3O5/c1-5-9-37(10-6-2)32(40)24-14-21(3)13-23(18-24)31(39)36-29(17-22-15-25(33)19-26(34)16-22)30(38)28-20-27(7-8-35-28)42-12-11-41-4/h13-16,18-19,27-30,35,38H,5-12,17,20H2,1-4H3,(H,36,39)/t27-,28+,29-,30+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| 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 |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227345
 (CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1 Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227347
 (CHEMBL270153 | N1-((1R,2S)-3-(3,5-difluorophenyl)-...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCCCN1 Show InChI InChI=1S/C29H39F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h12-15,17-18,25-27,32,35H,4-11,16H2,1-3H3,(H,33,36)/t25-,26+,27-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372187
 (CHEMBL404078)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCC1CC1 Show InChI InChI=1S/C33H45F2N3O4/c1-4-10-38(11-5-2)33(41)25-13-21(3)12-24(17-25)32(40)37-30(16-23-14-26(34)18-27(35)15-23)31(39)29-19-28(8-9-36-29)42-20-22-6-7-22/h12-15,17-18,22,28-31,36,39H,4-11,16,19-20H2,1-3H3,(H,37,40)/t28-,29+,30-,31+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 121 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372184
 (CHEMBL402276)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCC1CCCCC1 Show InChI InChI=1S/C36H51F2N3O4/c1-4-13-41(14-5-2)36(44)28-16-24(3)15-27(20-28)35(43)40-33(19-26-17-29(37)21-30(38)18-26)34(42)32-22-31(11-12-39-32)45-23-25-9-7-6-8-10-25/h15-18,20-21,25,31-34,39,42H,4-14,19,22-23H2,1-3H3,(H,40,43)/t31-,32+,33-,34+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 567 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372186
 (CHEMBL257645)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCCOC Show InChI InChI=1S/C32H45F2N3O5/c1-5-9-37(10-6-2)32(40)24-14-21(3)13-23(18-24)31(39)36-29(17-22-15-25(33)19-26(34)16-22)30(38)28-20-27(7-8-35-28)42-12-11-41-4/h13-16,18-19,27-30,35,38H,5-12,17,20H2,1-4H3,(H,36,39)/t27-,28+,29-,30+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372185
 (CHEMBL256372)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCCN(C)C Show InChI InChI=1S/C33H48F2N4O4/c1-6-10-39(11-7-2)33(42)25-15-22(3)14-24(19-25)32(41)37-30(18-23-16-26(34)20-27(35)17-23)31(40)29-21-28(8-9-36-29)43-13-12-38(4)5/h14-17,19-20,28-31,36,40H,6-13,18,21H2,1-5H3,(H,37,41)/t28-,29+,30-,31+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 482 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 165 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372183
 (CHEMBL272320)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCN1 Show InChI InChI=1S/C27H35F2N3O3/c1-4-8-32(9-5-2)27(35)20-11-17(3)10-19(15-20)26(34)31-24(25(33)23-6-7-30-23)14-18-12-21(28)16-22(29)13-18/h10-13,15-16,23-25,30,33H,4-9,14H2,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 770 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372188
 (CHEMBL401527)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OC(C)C Show InChI InChI=1S/C32H45F2N3O4/c1-6-10-37(11-7-2)32(40)24-13-21(5)12-23(17-24)31(39)36-29(16-22-14-25(33)18-26(34)15-22)30(38)28-19-27(8-9-35-28)41-20(3)4/h12-15,17-18,20,27-30,35,38H,6-11,16,19H2,1-5H3,(H,36,39)/t27-,28+,29-,30+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372182
 (CHEMBL404680)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](O)CN1 Show InChI InChI=1S/C28H37F2N3O4/c1-4-6-33(7-5-2)28(37)20-9-17(3)8-19(13-20)27(36)32-25(26(35)24-15-23(34)16-31-24)12-18-10-21(29)14-22(30)11-18/h8-11,13-14,23-26,31,34-35H,4-7,12,15-16H2,1-3H3,(H,32,36)/t23-,24-,25+,26-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372183
 (CHEMBL272320)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCN1 Show InChI InChI=1S/C27H35F2N3O3/c1-4-8-32(9-5-2)27(35)20-11-17(3)10-19(15-20)26(34)31-24(25(33)23-6-7-30-23)14-18-12-21(28)16-22(29)13-18/h10-13,15-16,23-25,30,33H,4-9,14H2,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372182
 (CHEMBL404680)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](O)CN1 Show InChI InChI=1S/C28H37F2N3O4/c1-4-6-33(7-5-2)28(37)20-9-17(3)8-19(13-20)27(36)32-25(26(35)24-15-23(34)16-31-24)12-18-10-21(29)14-22(30)11-18/h8-11,13-14,23-26,31,34-35H,4-7,12,15-16H2,1-3H3,(H,32,36)/t23-,24-,25+,26-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372188
 (CHEMBL401527)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OC(C)C Show InChI InChI=1S/C32H45F2N3O4/c1-6-10-37(11-7-2)32(40)24-13-21(5)12-23(17-24)31(39)36-29(16-22-14-25(33)18-26(34)15-22)30(38)28-19-27(8-9-35-28)41-20(3)4/h12-15,17-18,20,27-30,35,38H,6-11,16,19H2,1-5H3,(H,36,39)/t27-,28+,29-,30+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 858 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 assessed as amyloid beta 40 production in human HEK293 cells by ELISA |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50210717
 (CHEMBL397275 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 Show InChI InChI=1S/C34H43F2N3O3/c1-5-11-39(12-6-2)34(42)28-14-23(4)13-27(19-28)33(41)38-31(18-26-16-29(35)20-30(36)17-26)32(40)22-37-21-25-10-8-9-24(7-3)15-25/h8-10,13-17,19-20,31-32,37,40H,5-7,11-12,18,21-22H2,1-4H3,(H,38,41)/t31-,32+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
DrugBank antibodypedia GoogleScholar
| CHEMBL 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 |
Pfizer Inc
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 17: 3378-83 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S |
More data for this Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50210721
 (CHEMBL397714 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)C(N)=O Show InChI InChI=1S/C34H42F2N4O4/c1-4-10-40(11-5-2)34(44)27-17-25(32(37)42)16-26(18-27)33(43)39-30(15-24-13-28(35)19-29(36)14-24)31(41)21-38-20-23-9-7-8-22(6-3)12-23/h7-9,12-14,16-19,30-31,38,41H,4-6,10-11,15,20-21H2,1-3H3,(H2,37,42)(H,39,43)/t30-,31+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
DrugBank antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 17: 3378-83 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE2 |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50374253
 (CHEMBL403195)Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE2 |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053 BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50372181
 (CHEMBL403727)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE2 |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116 BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227345
 (CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1 Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| n/a | n/a | 522 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-... |
Bioorg Med Chem Lett 18: 3236-41 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR |
More data for this Ligand-Target Pair |  3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50227347
 (CHEMBL270153 | N1-((1R,2S)-3-(3,5-difluorophenyl)-...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCCCN1 Show InChI InChI=1S/C29H39F2N3O3/c1-4-10-34(11-5-2)29(37)22-13-19(3)12-21(17-22)28(36)33-26(27(35)25-8-6-7-9-32-25)16-20-14-23(30)18-24(31)15-20/h12-15,17-18,25-27,32,35H,4-11,16H2,1-3H3,(H,33,36)/t25-,26+,27-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-... |
Bioorg Med Chem Lett 18: 3236-41 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50210717
 (CHEMBL397275 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 Show InChI InChI=1S/C34H43F2N3O3/c1-5-11-39(12-6-2)34(42)28-14-23(4)13-27(19-28)33(41)38-31(18-26-16-29(35)20-30(36)17-26)32(40)22-37-21-25-10-8-9-24(7-3)15-25/h8-10,13-17,19-20,31-32,37,40H,5-7,11-12,18,21-22H2,1-4H3,(H,38,41)/t31-,32+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| 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 |
Pfizer Inc
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 17: 3378-83 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM15796
 ((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(ben...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccccc1 Show InChI InChI=1S/C32H39F2N3O3/c1-4-11-37(12-5-2)32(40)26-14-22(3)13-25(18-26)31(39)36-29(17-24-15-27(33)19-28(34)16-24)30(38)21-35-20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-30,35,38H,4-5,11-12,17,20-21H2,1-3H3,(H,36,39)/t29-,30+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | 4.8 | 37 |
Elan Pharmaceuticals
| Assay Description Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod... |
J Med Chem 50: 776-81 (2007)
Article DOI: 10.1021/jm061242y BindingDB Entry DOI: 10.7270/Q2K935TZ |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50210721
 (CHEMBL397714 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...)Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)C(N)=O Show InChI InChI=1S/C34H42F2N4O4/c1-4-10-40(11-5-2)34(44)27-17-25(32(37)42)16-26(18-27)33(43)39-30(15-24-13-28(35)19-29(36)14-24)31(41)21-38-20-23-9-7-8-22(6-3)12-23/h7-9,12-14,16-19,30-31,38,41H,4-6,10-11,15,20-21H2,1-3H3,(H2,37,42)(H,39,43)/t30-,31+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar
| 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 |
Pfizer Inc
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 17: 3378-83 (2007)
Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S |
More data for this Ligand-Target Pair | |