Found 51 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372257
(CHEMBL271914)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)N[C@H]1CC[C@@H](CC1)C(O)=O |wU:29.31,wD:32.38,(-10.39,1.86,;-10.37,.32,;-9.03,-.43,;-9.01,-1.97,;-7.56,-2.49,;-6.41,-1.46,;-4.95,-1.93,;-4.64,-3.44,;-5.77,-4.47,;-7.23,-4,;-3.17,-3.92,;-2.69,-5.38,;-1.15,-5.38,;-.68,-3.92,;.79,-3.44,;1.1,-1.94,;2.56,-1.46,;3.71,-2.49,;3.39,-4,;1.93,-4.47,;1.61,-5.98,;-1.92,-3.01,;-1.93,-1.47,;-.59,-.7,;.74,-1.47,;-.59,.84,;.74,1.61,;.74,3.15,;2.08,.84,;3.41,1.61,;3.4,3.14,;4.74,3.91,;6.08,3.13,;6.07,1.59,;4.74,.83,;7.41,3.9,;8.75,3.12,;7.42,5.44,)| Show InChI InChI=1S/C29H33ClN4O4/c1-2-17-38-22-13-9-19(10-14-22)25-15-16-26(23-5-3-4-6-24(23)30)34(25)18-27(35)33-29(31)32-21-11-7-20(8-12-21)28(36)37/h3-6,9-10,13-16,20-21H,2,7-8,11-12,17-18H2,1H3,(H,36,37)(H3,31,32,33,35)/t20-,21- | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16755
(Acylguanidine, 10d | N-[(1Z)-amino[(3-hydroxypropy...)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCCO Show InChI InChI=1S/C25H29ClN4O3/c1-2-16-33-19-10-8-18(9-11-19)22-12-13-23(20-6-3-4-7-21(20)26)30(22)17-24(32)29-25(27)28-14-5-15-31/h3-4,6-13,31H,2,5,14-17H2,1H3,(H3,27,28,29,32) | PDB
MMDB
KEGG
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 121 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372264
(CHEMBL430034)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCC(O)CO Show InChI InChI=1S/C25H29ClN4O4/c1-2-13-34-19-9-7-17(8-10-19)22-11-12-23(20-5-3-4-6-21(20)26)30(22)15-24(33)29-25(27)28-14-18(32)16-31/h3-12,18,31-32H,2,13-16H2,1H3,(H3,27,28,29,33) | PDB
MMDB
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| n/a | n/a | 124 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372267
(CHEMBL428075)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)N[C@H]1CC[C@H](O)CC1 |wU:29.31,wD:32.35,(11.88,2.57,;11.9,1.03,;13.24,.28,;13.26,-1.26,;14.71,-1.78,;15.86,-.75,;17.32,-1.22,;17.63,-2.73,;16.5,-3.76,;15.04,-3.29,;19.1,-3.21,;19.58,-4.67,;21.12,-4.67,;21.59,-3.21,;23.06,-2.73,;23.37,-1.23,;24.83,-.75,;25.98,-1.78,;25.66,-3.29,;24.2,-3.76,;23.88,-5.27,;20.35,-2.3,;20.35,-.76,;21.68,.01,;23.01,-.76,;21.68,1.55,;23.01,2.32,;23.01,3.86,;24.35,1.55,;25.68,2.32,;25.67,3.85,;27.02,4.62,;28.35,3.85,;29.69,4.61,;28.34,2.3,;27.01,1.54,)| Show InChI InChI=1S/C28H33ClN4O3/c1-2-17-36-22-13-7-19(8-14-22)25-15-16-26(23-5-3-4-6-24(23)29)33(25)18-27(35)32-28(30)31-20-9-11-21(34)12-10-20/h3-8,13-16,20-21,34H,2,9-12,17-18H2,1H3,(H3,30,31,32,35)/t20-,21- | PDB
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| n/a | n/a | 125 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372266
(CHEMBL273186)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCCC(O)=O Show InChI InChI=1S/C26H29ClN4O4/c1-2-16-35-19-11-9-18(10-12-19)22-13-14-23(20-6-3-4-7-21(20)27)31(22)17-24(32)30-26(28)29-15-5-8-25(33)34/h3-4,6-7,9-14H,2,5,8,15-17H2,1H3,(H,33,34)(H3,28,29,30,32) | PDB
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| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372263
(CHEMBL256000)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCCC(N)=O Show InChI InChI=1S/C26H30ClN5O3/c1-2-16-35-19-11-9-18(10-12-19)22-13-14-23(20-6-3-4-7-21(20)27)32(22)17-25(34)31-26(29)30-15-5-8-24(28)33/h3-4,6-7,9-14H,2,5,8,15-17H2,1H3,(H2,28,33)(H3,29,30,31,34) | PDB
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| n/a | n/a | 137 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372242
(CHEMBL404166)Show SMILES Cc1csc(CNC(=N)NC(=O)Cn2c(ccc2C23CC4CC(CC(C4)C2)C3)-c2ccccc2)n1 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C28H33N5OS/c1-18-17-35-26(31-18)15-30-27(29)32-25(34)16-33-23(22-5-3-2-4-6-22)7-8-24(33)28-12-19-9-20(13-28)11-21(10-19)14-28/h2-8,17,19-21H,9-16H2,1H3,(H3,29,30,32,34) | PDB
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Reactome pathway
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| n/a | n/a | 144 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372256
(CHEMBL272970)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCC(N)=O Show InChI InChI=1S/C25H28ClN5O3/c1-2-15-34-18-9-7-17(8-10-18)21-11-12-22(19-5-3-4-6-20(19)26)31(21)16-24(33)30-25(28)29-14-13-23(27)32/h3-12H,2,13-16H2,1H3,(H2,27,32)(H3,28,29,30,33) | PDB
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| n/a | n/a | 172 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372255
(CHEMBL271422)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCC(C)(C)CO Show InChI InChI=1S/C27H33ClN4O3/c1-4-15-35-20-11-9-19(10-12-20)23-13-14-24(21-7-5-6-8-22(21)28)32(23)16-25(34)31-26(29)30-17-27(2,3)18-33/h5-14,33H,4,15-18H2,1-3H3,(H3,29,30,31,34) | PDB
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| n/a | n/a | 203 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372258
(CHEMBL269943)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCc1ccc(F)c(F)c1F Show InChI InChI=1S/C29H26ClF3N4O2/c1-2-15-39-20-10-7-18(8-11-20)24-13-14-25(21-5-3-4-6-22(21)30)37(24)17-26(38)36-29(34)35-16-19-9-12-23(31)28(33)27(19)32/h3-14H,2,15-17H2,1H3,(H3,34,35,36,38) | PDB
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| n/a | n/a | 203 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16754
(2-[2-(adamantan-1-yl)-5-phenyl-1H-pyrrol-1-yl]-N-[...)Show SMILES OCCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:23:18:25:22.21.24,23:22:18.19.17:25,THB:21:22:17:20.19.25,21:20:17:22.23.24| Show InChI InChI=1S/C26H34N4O2/c27-25(28-9-4-10-31)29-24(32)17-30-22(21-5-2-1-3-6-21)7-8-23(30)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-3,5-8,18-20,31H,4,9-17H2,(H3,27,28,29,32) | PDB
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| n/a | n/a | 239 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372254
(CHEMBL272719)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCCn1ccnc1 Show InChI InChI=1S/C28H31ClN6O2/c1-2-18-37-22-10-8-21(9-11-22)25-12-13-26(23-6-3-4-7-24(23)29)35(25)19-27(36)33-28(30)32-14-5-16-34-17-15-31-20-34/h3-4,6-13,15,17,20H,2,5,14,16,18-19H2,1H3,(H3,30,32,33,36) | PDB
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| n/a | n/a | 241 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372238
(CHEMBL438355)Show SMILES N=C(NCCCC#N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C27H33N5O/c28-10-4-5-11-30-26(29)31-25(33)18-32-23(22-6-2-1-3-7-22)8-9-24(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-3,6-9,19-21H,4-5,11-18H2,(H3,29,30,31,33) | PDB
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| n/a | n/a | 255 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372250
(CHEMBL404897)Show SMILES OCCCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C27H36N4O2/c28-26(29-10-4-5-11-32)30-25(33)18-31-23(22-6-2-1-3-7-22)8-9-24(31)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-3,6-9,19-21,32H,4-5,10-18H2,(H3,28,29,30,33) | PDB
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| n/a | n/a | 255 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372261
(CHEMBL272718)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCC1OCCO1 Show InChI InChI=1S/C27H31ClN4O4/c1-2-15-34-20-9-7-19(8-10-20)23-11-12-24(21-5-3-4-6-22(21)28)32(23)18-25(33)31-27(29)30-14-13-26-35-16-17-36-26/h3-12,26H,2,13-18H2,1H3,(H3,29,30,31,33) | PDB
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PubMed
| n/a | n/a | 269 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372242
(CHEMBL404166)Show SMILES Cc1csc(CNC(=N)NC(=O)Cn2c(ccc2C23CC4CC(CC(C4)C2)C3)-c2ccccc2)n1 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C28H33N5OS/c1-18-17-35-26(31-18)15-30-27(29)32-25(34)16-33-23(22-5-3-2-4-6-22)7-8-24(33)28-12-19-9-20(13-28)11-21(10-19)14-28/h2-8,17,19-21H,9-16H2,1H3,(H3,29,30,32,34) | PDB
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PC cid
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| Article
PubMed
| n/a | n/a | 276 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372265
(CHEMBL270820)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCC(O)=O Show InChI InChI=1S/C25H27ClN4O4/c1-2-15-34-18-9-7-17(8-10-18)21-11-12-22(19-5-3-4-6-20(19)26)30(21)16-23(31)29-25(27)28-14-13-24(32)33/h3-12H,2,13-16H2,1H3,(H,32,33)(H3,27,28,29,31) | PDB
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| n/a | n/a | 278 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372245
(CHEMBL402576)Show SMILES O[C@H]1CC[C@@H](CC1)NC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |wU:1.0,wD:4.7,TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24,(2.58,-33.02,;1.26,-33.81,;1.29,-35.35,;-.02,-36.15,;-1.37,-35.4,;-1.42,-33.87,;-.09,-33.07,;-2.69,-36.21,;-4.04,-35.47,;-4.08,-33.93,;-5.35,-36.27,;-5.32,-37.81,;-3.96,-38.55,;-6.63,-38.61,;-6.59,-40.15,;-5.33,-41.03,;-5.76,-42.5,;-7.3,-42.54,;-7.81,-41.08,;-9.23,-40.49,;-10.69,-41.22,;-11.73,-40.12,;-13.27,-39.87,;-11.65,-39.22,;-11.03,-37.86,;-9.61,-38,;-11.07,-38.68,;-8.58,-39.11,;-10.65,-40.22,;-3.87,-40.51,;-2.71,-41.52,;-1.26,-41.01,;-.98,-39.49,;-2.16,-38.49,;-3.6,-39.01,)| Show InChI InChI=1S/C29H38N4O2/c30-28(31-23-6-8-24(34)9-7-23)32-27(35)18-33-25(22-4-2-1-3-5-22)10-11-26(33)29-15-19-12-20(16-29)14-21(13-19)17-29/h1-5,10-11,19-21,23-24,34H,6-9,12-18H2,(H3,30,31,32,35)/t19?,20?,21?,23-,24-,29? | PDB
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| n/a | n/a | 283 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372251
(CHEMBL258356)Show SMILES N=C(NCCC#N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C26H31N5O/c27-9-4-10-29-25(28)30-24(32)17-31-22(21-5-2-1-3-6-21)7-8-23(31)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-3,5-8,18-20H,4,10-17H2,(H3,28,29,30,32) | PDB
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| n/a | n/a | 310 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372262
(CHEMBL403107)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCCCSC Show InChI InChI=1S/C26H31ClN4O2S/c1-3-16-33-20-11-9-19(10-12-20)23-13-14-24(21-7-4-5-8-22(21)27)31(23)18-25(32)30-26(28)29-15-6-17-34-2/h4-5,7-14H,3,6,15-18H2,1-2H3,(H3,28,29,30,32) | PDB
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| n/a | n/a | 321 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372249
(CHEMBL256063)Show SMILES C[C@@H](O)CNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C26H34N4O2/c1-17(31)15-28-25(27)29-24(32)16-30-22(21-5-3-2-4-6-21)7-8-23(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-8,17-20,31H,9-16H2,1H3,(H3,27,28,29,32)/t17-,18?,19?,20?,26?/m1/s1 | PDB
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| n/a | n/a | 437 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372241
(CHEMBL272765)Show SMILES N=C(NCCc1cccs1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24| Show InChI InChI=1S/C29H34N4OS/c30-28(31-11-10-24-7-4-12-35-24)32-27(34)19-33-25(23-5-2-1-3-6-23)8-9-26(33)29-16-20-13-21(17-29)15-22(14-20)18-29/h1-9,12,20-22H,10-11,13-19H2,(H3,30,31,32,34) | PDB
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| n/a | n/a | 476 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372247
(CHEMBL401832)Show SMILES OCC(O)CNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C26H34N4O3/c27-25(28-14-21(32)16-31)29-24(33)15-30-22(20-4-2-1-3-5-20)6-7-23(30)26-11-17-8-18(12-26)10-19(9-17)13-26/h1-7,17-19,21,31-32H,8-16H2,(H3,27,28,29,33) | PDB
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| n/a | n/a | 536 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372259
(CHEMBL404341)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCc1ccco1 Show InChI InChI=1S/C27H27ClN4O3/c1-2-15-34-20-11-9-19(10-12-20)24-13-14-25(22-7-3-4-8-23(22)28)32(24)18-26(33)31-27(29)30-17-21-6-5-16-35-21/h3-14,16H,2,15,17-18H2,1H3,(H3,29,30,31,33) | PDB
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| n/a | n/a | 558 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372241
(CHEMBL272765)Show SMILES N=C(NCCc1cccs1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24| Show InChI InChI=1S/C29H34N4OS/c30-28(31-11-10-24-7-4-12-35-24)32-27(34)19-33-25(23-5-2-1-3-6-23)8-9-26(33)29-16-20-13-21(17-29)15-22(14-20)18-29/h1-9,12,20-22H,10-11,13-19H2,(H3,30,31,32,34) | PDB
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| n/a | n/a | 559 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372239
(CHEMBL404020)Show SMILES N=C(NCCc1ccsc1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24| Show InChI InChI=1S/C29H34N4OS/c30-28(31-10-8-20-9-11-35-19-20)32-27(34)18-33-25(24-4-2-1-3-5-24)6-7-26(33)29-15-21-12-22(16-29)14-23(13-21)17-29/h1-7,9,11,19,21-23H,8,10,12-18H2,(H3,30,31,32,34) | PDB
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| n/a | n/a | 565 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372239
(CHEMBL404020)Show SMILES N=C(NCCc1ccsc1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24| Show InChI InChI=1S/C29H34N4OS/c30-28(31-10-8-20-9-11-35-19-20)32-27(34)18-33-25(24-4-2-1-3-5-24)6-7-26(33)29-15-21-12-22(16-29)14-23(13-21)17-29/h1-7,9,11,19,21-23H,8,10,12-18H2,(H3,30,31,32,34) | PDB
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| n/a | n/a | 599 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16752
(2-[2-(adamantan-1-yl)-5-phenyl-1H-pyrrol-1-yl]-N-(...)Show SMILES NC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:19:14:21:18.17.20,19:18:14.15.13:21,THB:17:18:13:16.15.21,17:16:13:18.19.20| Show InChI InChI=1S/C23H28N4O/c24-22(25)26-21(28)14-27-19(18-4-2-1-3-5-18)6-7-20(27)23-11-15-8-16(12-23)10-17(9-15)13-23/h1-7,15-17H,8-14H2,(H4,24,25,26,28) | PDB
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| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372253
(CHEMBL271440)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCc1ccc(O)c(OC)c1 Show InChI InChI=1S/C30H31ClN4O4/c1-3-16-39-22-11-9-21(10-12-22)25-13-14-26(23-6-4-5-7-24(23)31)35(25)19-29(37)34-30(32)33-18-20-8-15-27(36)28(17-20)38-2/h4-15,17,36H,3,16,18-19H2,1-2H3,(H3,32,33,34,37) | PDB
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| n/a | n/a | 651 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372243
(CHEMBL272766)Show SMILES Cc1nnc(CNC(=N)NC(=O)Cn2c(ccc2C23CC4CC(CC(C4)C2)C3)-c2ccccc2)o1 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C27H32N6O2/c1-17-31-32-25(35-17)15-29-26(28)30-24(34)16-33-22(21-5-3-2-4-6-21)7-8-23(33)27-12-18-9-19(13-27)11-20(10-18)14-27/h2-8,18-20H,9-16H2,1H3,(H3,28,29,30,34) | PDB
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| Article
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| n/a | n/a | 665 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372252
(CHEMBL258355)Show SMILES OCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20| Show InChI InChI=1S/C25H32N4O2/c26-24(27-8-9-30)28-23(31)16-29-21(20-4-2-1-3-5-20)6-7-22(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h1-7,17-19,30H,8-16H2,(H3,26,27,28,31) | PDB
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| n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16753
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1 Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34) | PDB
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PDB
Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372240
(CHEMBL257099)Show SMILES Nc1cccc(CNC(=N)NC(=O)Cn2c(ccc2C23CC4CC(CC(C4)C2)C3)-c2ccccc2)c1 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24| Show InChI InChI=1S/C30H35N5O/c31-25-8-4-5-20(14-25)18-33-29(32)34-28(36)19-35-26(24-6-2-1-3-7-24)9-10-27(35)30-15-21-11-22(16-30)13-23(12-21)17-30/h1-10,14,21-23H,11-13,15-19,31H2,(H3,32,33,34,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 744 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372260
(CHEMBL270154)Show SMILES CCCOc1ccc(cc1)-c1ccc(-c2ccccc2Cl)n1CC(=O)NC(=N)NCc1cccs1 Show InChI InChI=1S/C27H27ClN4O2S/c1-2-15-34-20-11-9-19(10-12-20)24-13-14-25(22-7-3-4-8-23(22)28)32(24)18-26(33)31-27(29)30-17-21-6-5-16-35-21/h3-14,16H,2,15,17-18H2,1H3,(H3,29,30,31,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 752 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372248
(CHEMBL258315)Show SMILES C[C@H](O)CNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C26H34N4O2/c1-17(31)15-28-25(27)29-24(32)16-30-22(21-5-3-2-4-6-21)7-8-23(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-8,17-20,31H,9-16H2,1H3,(H3,27,28,29,32)/t17-,18?,19?,20?,26?/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 942 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372240
(CHEMBL257099)Show SMILES Nc1cccc(CNC(=N)NC(=O)Cn2c(ccc2C23CC4CC(CC(C4)C2)C3)-c2ccccc2)c1 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24| Show InChI InChI=1S/C30H35N5O/c31-25-8-4-5-20(14-25)18-33-29(32)34-28(36)19-35-26(24-6-2-1-3-7-24)9-10-27(35)30-15-21-11-22(16-30)13-23(12-21)17-30/h1-10,14,21-23H,11-13,15-19,31H2,(H3,32,33,34,36) | 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 | 1.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372246
(CHEMBL256823)Show SMILES N=C(NCCCn1ccnc1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:19:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,19:20:23:27.26.25| Show InChI InChI=1S/C29H36N6O/c30-28(32-9-4-11-34-12-10-31-20-34)33-27(36)19-35-25(24-5-2-1-3-6-24)7-8-26(35)29-16-21-13-22(17-29)15-23(14-21)18-29/h1-3,5-8,10,12,20-23H,4,9,11,13-19H2,(H3,30,32,33,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.71E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372243
(CHEMBL272766)Show SMILES Cc1nnc(CNC(=N)NC(=O)Cn2c(ccc2C23CC4CC(CC(C4)C2)C3)-c2ccccc2)o1 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C27H32N6O2/c1-17-31-32-25(35-17)15-29-26(28)30-24(34)16-33-22(21-5-3-2-4-6-21)7-8-23(33)27-12-18-9-19(13-27)11-20(10-18)14-27/h2-8,18-20H,9-16H2,1H3,(H3,28,29,30,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM16751
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372238
(CHEMBL438355)Show SMILES N=C(NCCCC#N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C27H33N5O/c28-10-4-5-11-30-26(29)31-25(33)18-32-23(22-6-2-1-3-7-22)8-9-24(32)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-3,6-9,19-21H,4-5,11-18H2,(H3,29,30,31,33) | 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 | 4.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372250
(CHEMBL404897)Show SMILES OCCCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C27H36N4O2/c28-26(29-10-4-5-11-32)30-25(33)18-31-23(22-6-2-1-3-7-22)8-9-24(31)27-15-19-12-20(16-27)14-21(13-19)17-27/h1-3,6-9,19-21,32H,4-5,10-18H2,(H3,28,29,30,33) | 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 | 6.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50372244
(CHEMBL404256)Show SMILES N=C(NC1CCCCC1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C29H38N4O/c30-28(31-24-9-5-2-6-10-24)32-27(34)19-33-25(23-7-3-1-4-8-23)11-12-26(33)29-16-20-13-21(17-29)15-22(14-20)18-29/h1,3-4,7-8,11-12,20-22,24H,2,5-6,9-10,13-19H2,(H3,30,31,32,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372251
(CHEMBL258356)Show SMILES N=C(NCCC#N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C26H31N5O/c27-9-4-10-29-25(28)30-24(32)17-31-22(21-5-2-1-3-6-21)7-8-23(31)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-3,5-8,18-20H,4,10-17H2,(H3,28,29,30,32) | 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 | 1.22E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372249
(CHEMBL256063)Show SMILES C[C@@H](O)CNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C26H34N4O2/c1-17(31)15-28-25(27)29-24(32)16-30-22(21-5-3-2-4-6-21)7-8-23(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-8,17-20,31H,9-16H2,1H3,(H3,27,28,29,32)/t17-,18?,19?,20?,26?/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM16754
(2-[2-(adamantan-1-yl)-5-phenyl-1H-pyrrol-1-yl]-N-[...)Show SMILES OCCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:23:18:25:22.21.24,23:22:18.19.17:25,THB:21:22:17:20.19.25,21:20:17:22.23.24| Show InChI InChI=1S/C26H34N4O2/c27-25(28-9-4-10-31)29-24(32)17-30-22(21-5-2-1-3-6-21)7-8-23(30)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-3,5-8,18-20,31H,4,9-17H2,(H3,27,28,29,32) | 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 | 1.99E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372252
(CHEMBL258355)Show SMILES OCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20| Show InChI InChI=1S/C25H32N4O2/c26-24(27-8-9-30)28-23(31)16-29-21(20-4-2-1-3-5-20)6-7-22(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h1-7,17-19,30H,8-16H2,(H3,26,27,28,31) | 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 | 2.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM16752
(2-[2-(adamantan-1-yl)-5-phenyl-1H-pyrrol-1-yl]-N-(...)Show SMILES NC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:19:14:21:18.17.20,19:18:14.15.13:21,THB:17:18:13:16.15.21,17:16:13:18.19.20| Show InChI InChI=1S/C23H28N4O/c24-22(25)26-21(28)14-27-19(18-4-2-1-3-5-18)6-7-20(27)23-11-15-8-16(12-23)10-17(9-15)13-23/h1-7,15-17H,8-14H2,(H4,24,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372246
(CHEMBL256823)Show SMILES N=C(NCCCn1ccnc1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:19:20:23.22.27:25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20,19:20:23:27.26.25| Show InChI InChI=1S/C29H36N6O/c30-28(32-9-4-11-34-12-10-31-20-34)33-27(36)19-35-25(24-5-2-1-3-6-24)7-8-26(35)29-16-21-13-22(17-29)15-23(14-21)18-29/h1-3,5-8,10,12,20-23H,4,9,11,13-19H2,(H3,30,32,33,36) | 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 | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372248
(CHEMBL258315)Show SMILES C[C@H](O)CNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21| Show InChI InChI=1S/C26H34N4O2/c1-17(31)15-28-25(27)29-24(32)16-30-22(21-5-3-2-4-6-21)7-8-23(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-8,17-20,31H,9-16H2,1H3,(H3,27,28,29,32)/t17-,18?,19?,20?,26?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.41E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372244
(CHEMBL404256)Show SMILES N=C(NC1CCCCC1)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23| Show InChI InChI=1S/C29H38N4O/c30-28(31-24-9-5-2-6-10-24)32-27(34)19-33-25(23-7-3-1-4-8-23)11-12-26(33)29-16-20-13-21(17-29)15-22(14-20)18-29/h1,3-4,7-8,11-12,20-22,24H,2,5-6,9-10,13-19H2,(H3,30,31,32,34) | 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 | 5.42E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50372247
(CHEMBL401832)Show SMILES OCC(O)CNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22| Show InChI InChI=1S/C26H34N4O3/c27-25(28-14-21(32)16-31)29-24(33)15-30-22(20-4-2-1-3-5-20)6-7-23(30)26-11-17-8-18(12-26)10-19(9-17)13-26/h1-7,17-19,21,31-32H,8-16H2,(H3,27,28,29,33) | 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 | 7.35E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin D |
Bioorg Med Chem Lett 18: 767-71 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8 |
More data for this
Ligand-Target Pair | |
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