Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50040334 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)) | BDBM50392770
(CHEMBL2151243)Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,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 | 0.990 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50383838
(CHEMBL2030996)Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50383838
(CHEMBL2030996)Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392782
(CHEMBL2151237)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(12-18-6-7-21(29)22(30)11-18)25(35)16-31-24-14-28(8-5-9-28)36-26-20(24)10-19(15-32-26)13-27(2,3)4/h6-7,10-11,15,23-25,31,35H,5,8-9,12-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392785
(CHEMBL2151240)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37F4N3O4/c1-17(37)36-22(11-18-6-7-21(30)25(12-18)39-29(31,32)33)24(38)16-34-23-14-28(8-5-9-28)40-26-20(23)10-19(15-35-26)13-27(2,3)4/h6-7,10,12,15,22-24,34,38H,5,8-9,11,13-14,16H2,1-4H3,(H,36,37)/t22-,23-,24+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392770
(CHEMBL2151243)Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,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 | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392786
(CHEMBL2151241)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C#N)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37FN4O3/c1-18(35)34-24(12-19-6-7-23(30)21(10-19)15-31)26(36)17-32-25-14-29(8-5-9-29)37-27-22(25)11-20(16-33-27)13-28(2,3)4/h6-7,10-11,16,24-26,32,36H,5,8-9,12-14,17H2,1-4H3,(H,34,35)/t24-,25-,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 | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392780
(CHEMBL2151235)Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H38F3N3O3/c1-18(36)35-23(13-19-7-5-8-21(11-19)29(30,31)32)25(37)17-33-24-15-28(9-6-10-28)38-26-22(24)12-20(16-34-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392782
(CHEMBL2151237)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(12-18-6-7-21(29)22(30)11-18)25(35)16-31-24-14-28(8-5-9-28)36-26-20(24)10-19(15-32-26)13-27(2,3)4/h6-7,10-11,15,23-25,31,35H,5,8-9,12-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392776
(CHEMBL2151151)Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H39N3O3/c1-19(32)31-23(14-20-9-6-5-7-10-20)25(33)18-29-24-16-28(11-8-12-28)34-26-22(24)13-21(17-30-26)15-27(2,3)4/h5-7,9-10,13,17,23-25,29,33H,8,11-12,14-16,18H2,1-4H3,(H,31,32)/t23-,24-,25+/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 | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392777
(CHEMBL2151152)Show SMILES CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-20-8-5-6-9-22(20)29)25(34)17-30-24-15-28(10-7-11-28)35-26-21(24)12-19(16-31-26)14-27(2,3)4/h5-6,8-9,12,16,23-25,30,34H,7,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/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 | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392773
(CHEMBL2151148)Show SMILES CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(-c4ccccn4)c(=O)n(c3)C3CCCC3)c2c1 |r| Show InChI InChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/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 | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392771
(CHEMBL2151244)Show SMILES COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)cc1F |r| Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/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 | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392780
(CHEMBL2151235)Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H38F3N3O3/c1-18(36)35-23(13-19-7-5-8-21(11-19)29(30,31)32)25(37)17-33-24-15-28(9-6-10-28)38-26-22(24)12-20(16-34-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392783
(CHEMBL2151238)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H40FN3O3/c1-18-11-20(7-8-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)12-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392786
(CHEMBL2151241)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C#N)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37FN4O3/c1-18(35)34-24(12-19-6-7-23(30)21(10-19)15-31)26(36)17-32-25-14-29(8-5-9-29)37-27-22(25)11-20(16-33-27)13-28(2,3)4/h6-7,10-11,16,24-26,32,36H,5,8-9,12-14,17H2,1-4H3,(H,34,35)/t24-,25-,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 | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392787
(CHEMBL2151242)Show SMILES COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)ccc1F |r| Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(12-19-7-8-22(30)26(13-19)36-5)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11,13,16,23-25,31,35H,6,9-10,12,14-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/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 | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392783
(CHEMBL2151238)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H40FN3O3/c1-18-11-20(7-8-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)12-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1 | PDB
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| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50383839
(CHEMBL2030997)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392777
(CHEMBL2151152)Show SMILES CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-20-8-5-6-9-22(20)29)25(34)17-30-24-15-28(10-7-11-28)35-26-21(24)12-19(16-31-26)14-27(2,3)4/h5-6,8-9,12,16,23-25,30,34H,7,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392776
(CHEMBL2151151)Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H39N3O3/c1-19(32)31-23(14-20-9-6-5-7-10-20)25(33)18-29-24-16-28(11-8-12-28)34-26-22(24)13-21(17-30-26)15-27(2,3)4/h5-7,9-10,13,17,23-25,29,33H,8,11-12,14-16,18H2,1-4H3,(H,31,32)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392781
(CHEMBL2151236)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-19-6-7-20(29)12-22(19)30)25(35)16-31-24-14-28(8-5-9-28)36-26-21(24)10-18(15-32-26)13-27(2,3)4/h6-7,10,12,15,23-25,31,35H,5,8-9,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50383837
(CHEMBL2030998)Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-18-8-20(29)12-21(30)9-18)25(35)16-31-24-14-28(6-5-7-28)36-26-22(24)10-19(15-32-26)13-27(2,3)4/h8-10,12,15,23-25,31,35H,5-7,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50383837
(CHEMBL2030998)Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-18-8-20(29)12-21(30)9-18)25(35)16-31-24-14-28(6-5-7-28)36-26-22(24)10-19(15-32-26)13-27(2,3)4/h8-10,12,15,23-25,31,35H,5-7,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 6.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392775
(CHEMBL2151150)Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H40N2O3/c1-20(32)31-24(16-21-9-6-5-7-10-21)26(33)19-30-25-18-29(13-8-14-29)34-27-12-11-22(15-23(25)27)17-28(2,3)4/h5-7,9-12,15,24-26,30,33H,8,13-14,16-19H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1 | PDB
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| n/a | n/a | 7.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392787
(CHEMBL2151242)Show SMILES COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)ccc1F |r| Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(12-19-7-8-22(30)26(13-19)36-5)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11,13,16,23-25,31,35H,6,9-10,12,14-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392778
(CHEMBL2151153)Show SMILES CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38ClN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392771
(CHEMBL2151244)Show SMILES COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)cc1F |r| Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 8.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392773
(CHEMBL2151148)Show SMILES CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(-c4ccccn4)c(=O)n(c3)C3CCCC3)c2c1 |r| Show InChI InChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/m0/s1 | PDB
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| n/a | n/a | 8.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392784
(CHEMBL2151239)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37F4N3O3/c1-17(37)36-23(12-18-6-7-22(30)21(11-18)29(31,32)33)25(38)16-34-24-14-28(8-5-9-28)39-26-20(24)10-19(15-35-26)13-27(2,3)4/h6-7,10-11,15,23-25,34,38H,5,8-9,12-14,16H2,1-4H3,(H,36,37)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50383839
(CHEMBL2030997)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392778
(CHEMBL2151153)Show SMILES CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H38ClN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392779
(CHEMBL2151154)Show SMILES CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H38F3N3O4/c1-18(36)35-23(13-19-6-8-21(9-7-19)38-29(30,31)32)25(37)17-33-24-15-28(10-5-11-28)39-26-22(24)12-20(16-34-26)14-27(2,3)4/h6-9,12,16,23-25,33,37H,5,10-11,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392781
(CHEMBL2151236)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-19-6-7-20(29)12-22(19)30)25(35)16-31-24-14-28(8-5-9-28)36-26-21(24)10-18(15-32-26)13-27(2,3)4/h6-7,10,12,15,23-25,31,35H,5,8-9,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392784
(CHEMBL2151239)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37F4N3O3/c1-17(37)36-23(12-18-6-7-22(30)21(11-18)29(31,32)33)25(38)16-34-24-14-28(8-5-9-28)39-26-20(24)10-19(15-35-26)13-27(2,3)4/h6-7,10-11,15,23-25,34,38H,5,8-9,12-14,16H2,1-4H3,(H,36,37)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392785
(CHEMBL2151240)Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37F4N3O4/c1-17(37)36-22(11-18-6-7-21(30)25(12-18)39-29(31,32)33)24(38)16-34-23-14-28(8-5-9-28)40-26-20(23)10-19(15-35-26)13-27(2,3)4/h6-7,10,12,15,22-24,34,38H,5,8-9,11,13-14,16H2,1-4H3,(H,36,37)/t22-,23-,24+/m0/s1 | PDB
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| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392772
(CHEMBL2151316)Show SMILES CC(=O)N[C@@H](Cc1ccc(c(F)c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37F4N3O3/c1-17(37)36-23(12-18-6-7-21(22(30)11-18)29(31,32)33)25(38)16-34-24-14-28(8-5-9-28)39-26-20(24)10-19(15-35-26)13-27(2,3)4/h6-7,10-11,15,23-25,34,38H,5,8-9,12-14,16H2,1-4H3,(H,36,37)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392779
(CHEMBL2151154)Show SMILES CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H38F3N3O4/c1-18(36)35-23(13-19-6-8-21(9-7-19)38-29(30,31)32)25(37)17-33-24-15-28(10-5-11-28)39-26-22(24)12-20(16-34-26)14-27(2,3)4/h6-9,12,16,23-25,33,37H,5,10-11,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392775
(CHEMBL2151150)Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H40N2O3/c1-20(32)31-24(16-21-9-6-5-7-10-21)26(33)19-30-25-18-29(13-8-14-29)34-27-12-11-22(15-23(25)27)17-28(2,3)4/h5-7,9-12,15,24-26,30,33H,8,13-14,16-19H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1 | PDB
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| n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392774
(CHEMBL2151149)Show SMILES CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1 |r| Show InChI InChI=1S/C26H34N2O3/c1-3-19-10-11-25-21(14-19)23(16-26(31-25)12-7-13-26)27-17-24(30)22(28-18(2)29)15-20-8-5-4-6-9-20/h4-6,8-11,14,22-24,27,30H,3,7,12-13,15-17H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1 | PDB
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392772
(CHEMBL2151316)Show SMILES CC(=O)N[C@@H](Cc1ccc(c(F)c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r| Show InChI InChI=1S/C29H37F4N3O3/c1-17(37)36-23(12-18-6-7-21(22(30)11-18)29(31,32)33)25(38)16-34-24-14-28(8-5-9-28)39-26-20(24)10-19(15-35-26)13-27(2,3)4/h6-7,10-11,15,23-25,34,38H,5,8-9,12-14,16H2,1-4H3,(H,36,37)/t23-,24-,25+/m0/s1 | PDB
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| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392774
(CHEMBL2151149)Show SMILES CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(C)=O)c2c1 |r| Show InChI InChI=1S/C26H34N2O3/c1-3-19-10-11-25-21(14-19)23(16-26(31-25)12-7-13-26)27-17-24(30)22(28-18(2)29)15-20-8-5-4-6-9-20/h4-6,8-11,14,22-24,27,30H,3,7,12-13,15-17H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1 | PDB
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| n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of BACE by cells based assay |
ACS Med Chem Lett 3: 886-891 (2012)
Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW |
More data for this
Ligand-Target Pair | |
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