Found 35 hits for monomerid = 16047 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description Inhibition of active BACE1 (unknown origin) |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Binding affinity for human brain memapsin 2 beta-Secretase (BACE) |
J Med Chem 46: 2074-82 (2003)
Article DOI: 10.1021/jm020513b BindingDB Entry DOI: 10.7270/Q2SN09P0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | -12.5 | n/a | n/a | n/a | n/a | n/a | 4.5 | 37 |
Purdue University
| Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record... |
J Am Chem Soc 128: 5310-1 (2006)
Article DOI: 10.1021/ja058636j BindingDB Entry DOI: 10.7270/Q26W98BN |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Santiago de Compostela
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche... |
J Med Chem 54: 3081-5 (2011)
Article DOI: 10.1021/jm101568y BindingDB Entry DOI: 10.7270/Q20C4W7T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eli Lilly and Company
Curated by ChEMBL
| Assay Description Inhibition of human beta-secretase |
Bioorg Med Chem Lett 13: 4335-9 (2003)
BindingDB Entry DOI: 10.7270/Q2513ZR3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 |
J Med Chem 56: 4156-80 (2013)
Article DOI: 10.1021/jm301659n BindingDB Entry DOI: 10.7270/Q2KK9FQZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Binding affinity against Beta-secretase |
Bioorg Med Chem Lett 14: 4843-6 (2004)
Article DOI: 10.1016/j.bmcl.2004.07.044 BindingDB Entry DOI: 10.7270/Q2M32WJX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description Binding affinity to recombinant memapsin 2 |
Bioorg Med Chem Lett 18: 1031-6 (2008)
Article DOI: 10.1016/j.bmcl.2007.12.028 BindingDB Entry DOI: 10.7270/Q2513XZC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Sharjah
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 by FRET assay |
J Med Chem 52: 6484-8 (2009)
Article DOI: 10.1021/jm9008482 BindingDB Entry DOI: 10.7270/Q2765FC2 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
J Med Chem 55: 9195-207 (2012)
Article DOI: 10.1021/jm3008823 BindingDB Entry DOI: 10.7270/Q23F4QT0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description Inhibition of recombinant beta-secretase 1 |
Bioorg Med Chem Lett 22: 5460-5 (2012)
Article DOI: 10.1016/j.bmcl.2012.07.043 BindingDB Entry DOI: 10.7270/Q2BV7HQM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| MMDB PDB Article PubMed
| 1.60 | -12.5 | n/a | n/a | n/a | n/a | n/a | 4.5 | 37 |
University of Illinois at Chicago
| Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record... |
J Med Chem 44: 2865-8 (2001)
Article DOI: 10.1021/jm0101803 BindingDB Entry DOI: 10.7270/Q2BG2M7W |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University
Curated by ChEMBL
| Assay Description Inhibition of recombinant memapsin 2 |
J Med Chem 52: 2163-76 (2009)
Article DOI: 10.1021/jm900064c BindingDB Entry DOI: 10.7270/Q2KS6RF1 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leeds
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 19: 6770-4 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.103 BindingDB Entry DOI: 10.7270/Q2VT1T2V |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 9.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Instituto de Biologia Experimental e Tecnol£gica
Curated by ChEMBL
| Assay Description Inhibition of pro-BACE1 (unknown origin) |
J Med Chem 58: 5408-18 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories
Curated by ChEMBL
| Assay Description In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line. |
Bioorg Med Chem Lett 14: 239-43 (2003)
BindingDB Entry DOI: 10.7270/Q2MW2HP3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tehran
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FR... |
Eur J Med Chem 138: 729-737 (2017)
Article DOI: 10.1016/j.ejmech.2017.06.040 BindingDB Entry DOI: 10.7270/Q2NC63S4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Lille
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BACE1 using Mca-S-E-VeN-L-D-AEF-R-K(Dnp)-R-R-NH2 as substrate after 60 mins by fluorescence assay |
Eur J Med Chem 159: 104-125 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.092 BindingDB Entry DOI: 10.7270/Q2JD50GW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Shiraz University of Medical Sciences
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate inc... |
Eur J Med Chem 141: 690-702 (2017)
Article DOI: 10.1016/j.ejmech.2017.09.057 BindingDB Entry DOI: 10.7270/Q2DJ5J45 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus-infected insect cells using Rh-EVNLDAEFK-quencher as substrate mea... |
Eur J Med Chem 155: 49-60 (2018)
Article DOI: 10.1016/j.ejmech.2018.05.031 BindingDB Entry DOI: 10.7270/Q2765HWM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Faculty of Pharmacy, International Campus (TUMS-IC), Tehran University of Medical Sciences, Tehran, Iran.
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 using Rh-EVNLDAEFK-quencher as substrate measured after 60 mins by FRET assay |
Bioorg Med Chem 25: 3980-3988 (2017)
Article DOI: 10.1016/j.bmc.2017.05.043 BindingDB Entry DOI: 10.7270/Q25Q4ZK4 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Tehran University of Medical Sciences
Curated by ChEMBL
| Assay Description Inhibition of BACE1 (unknown origin) expressed in baculovirus expression system using Rh-EVNLDAEFK-Quencher as substrate after 90 mins by FRET assay |
Bioorg Med Chem 21: 2396-412 (2013)
Article DOI: 10.1016/j.bmc.2013.01.064 BindingDB Entry DOI: 10.7270/Q2BV7J12 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharma AG
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis |
J Med Chem 55: 3364-86 (2012)
Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Zhejiang University
Curated by ChEMBL
| Assay Description Inhibition of BACE1 at 20 ug/ml by FRET assay |
Bioorg Med Chem 18: 5610-5 (2010)
Article DOI: 10.1016/j.bmc.2010.06.042 BindingDB Entry DOI: 10.7270/Q2B27W8D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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F. Hoffmann-La Roche
Curated by ChEMBL
| Assay Description Binding affinity to BACE1 by surface plasmon resonance method |
Bioorg Med Chem Lett 18: 1304-7 (2008)
Article DOI: 10.1016/j.bmcl.2008.01.032 BindingDB Entry DOI: 10.7270/Q2Z60PW9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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AstraZeneca R&D
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
J Med Chem 50: 5903-11 (2007)
Article DOI: 10.1021/jm070825k BindingDB Entry DOI: 10.7270/Q2W95B0T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of BACE-1 |
Bioorg Med Chem Lett 21: 6909-15 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.116 BindingDB Entry DOI: 10.7270/Q2GB24G3 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Chinese Academy of Sciences
Curated by ChEMBL
| Assay Description Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay |
Bioorg Med Chem 17: 1600-13 (2009)
Article DOI: 10.1016/j.bmc.2008.12.067 BindingDB Entry DOI: 10.7270/Q24J0F0R |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Wyeth Research
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 by FRET |
J Med Chem 52: 6314-23 (2009)
Article DOI: 10.1021/jm9006752 BindingDB Entry DOI: 10.7270/Q2Z89CHR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Wyeth Research
Curated by ChEMBL
| Assay Description Inhibition of human BACE1 by FRET based peptide cleavage assay |
J Med Chem 53: 1146-58 (2010)
Article DOI: 10.1021/jm901414e BindingDB Entry DOI: 10.7270/Q2SX6DBS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description Compound was tested for its inhibitory activity against human beta-Secretase (BACE) |
J Med Chem 46: 4625-30 (2003)
Article DOI: 10.1021/jm030247h BindingDB Entry DOI: 10.7270/Q2PR7VCB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | 8.0 | n/a |
Tehran University of Medical Sciences
| Assay Description In vitro AChEI activity was performed based on the modified Ellman's methodas previously reported by our group using a 96-well plate reader (BioTek E... |
Bioorg Chem 67: 84-94 (2016)
Article DOI: 10.1016/j.bioorg.2016.06.001 BindingDB Entry DOI: 10.7270/Q2R21066 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | 25 |
Universite de Montreal at Succursale Centre-Ville
| Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ... |
J Med Chem 48: 5175-90 (2005)
Article DOI: 10.1021/jm050142+ BindingDB Entry DOI: 10.7270/Q2WM1BPC |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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University of Zanjan
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus-infected insect cells using Rh-EVNLDAEFK-quencher as substrate mea... |
Bioorg Med Chem 27: 2914-2922 (2019)
Article DOI: 10.1016/j.bmc.2019.05.023 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
beta-Secretase (BACE-1)
(Homo sapiens (Human)) | BDBM16047
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1 | PDB MMDB
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| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | 4.5 | 22 |
Universite de Montreal at Succursale Centre-Ville
| Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ... |
J Med Chem 48: 5175-90 (2005)
Article DOI: 10.1021/jm050142+ BindingDB Entry DOI: 10.7270/Q2WM1BPC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |