Found 582 hits with Last Name = 'kennedy' and Initial = 'me' 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)) | BDBM50468037
(CHEMBL4293298)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C24H22FN7O2S/c1-13-19(25)20(34-3)29-23(28-13)32-10-17-21(33)31(2)22(27)30-24(17,12-32)18-8-16(11-35-18)15-6-4-5-14(7-15)9-26/h4-8,11,17H,10,12H2,1-3H3,(H2,27,30)/t17-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468040
(CHEMBL4289763)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(C)n1 |r| Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468047
(CHEMBL4278011)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OCCC)n1 |r| Show InChI InChI=1S/C25H24FN7O2S/c1-3-7-35-21-19(26)11-29-24(30-21)33-12-18-22(34)32(2)23(28)31-25(18,14-33)20-9-17(13-36-20)16-6-4-5-15(8-16)10-27/h4-6,8-9,11,13,18H,3,7,12,14H2,1-2H3,(H2,28,31)/t18-,25-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468038
(CHEMBL4294236)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OCC)n1 |r| Show InChI InChI=1S/C24H22FN7O2S/c1-3-34-20-18(25)10-28-23(29-20)32-11-17-21(33)31(2)22(27)30-24(17,13-32)19-8-16(12-35-19)15-6-4-5-14(7-15)9-26/h4-8,10,12,17H,3,11,13H2,1-2H3,(H2,27,30)/t17-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468048
(CHEMBL4280271)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(Cl)c1)c1ncc(F)cn1 |r| Show InChI InChI=1S/C21H18ClFN6OS/c1-28-18(30)16-9-29(20-25-7-15(23)8-26-20)11-21(16,27-19(28)24)17-6-13(10-31-17)12-3-2-4-14(22)5-12/h2-8,10,16H,9,11H2,1H3,(H2,24,27)/t16-,21-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468039
(CHEMBL4278329)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(OC)cc(c1)C#N)c1ncc(F)cn1 |r| Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)18-10-31(22-27-8-16(24)9-28-22)12-23(18,29-21(30)26)19-6-15(11-34-19)14-3-13(7-25)4-17(5-14)33-2/h3-6,8-9,11,18H,10,12H2,1-2H3,(H2,26,29)/t18-,23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596252
(CHEMBL5190011)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596254
(CHEMBL5198665)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398688
(CHEMBL2178715)Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17| Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164512
(CHEMBL3800286)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r| Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468046
(CHEMBL4278154)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCOCC1 |r| Show InChI InChI=1S/C26H25FN8O2S/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-5-7-37-8-6-34)15-26(19,32-24(33)29)21-10-18(14-38-21)17-4-2-3-16(9-17)11-28/h2-4,9-10,12,14,19H,5-8,13,15H2,1H3,(H2,29,32)/t19-,26-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398683
(CHEMBL2178147)Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)C(=O)c1cccc(F)c1 |r,c:27| Show InChI InChI=1S/C26H22FN5O2S/c1-3-5-16-8-18(12-29-11-16)19-10-22(35-14-19)26-15-32(23(33)17-6-4-7-20(27)9-17)13-21(26)24(34)31(2)25(28)30-26/h4,6-12,14,21H,13,15H2,1-2H3,(H2,28,30)/t21-,26-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468043
(CHEMBL4288838)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1nc(C)c(F)c(C)n1 |r| Show InChI InChI=1S/C24H22FN7OS/c1-13-20(25)14(2)29-23(28-13)32-10-18-21(33)31(3)22(27)30-24(18,12-32)19-8-17(11-34-19)16-6-4-5-15(7-16)9-26/h4-8,11,18H,10,12H2,1-3H3,(H2,27,30)/t18-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50392835
(CHEMBL2151181)Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25| Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE2 by FRET assay |
ACS Med Chem Lett 3: 897-902 (2012)
Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468044
(CHEMBL4279084)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(CC)n1 |r| Show InChI InChI=1S/C24H22FN7OS/c1-3-19-18(25)10-28-23(29-19)32-11-17-21(33)31(2)22(27)30-24(17,13-32)20-8-16(12-34-20)15-6-4-5-14(7-15)9-26/h4-8,10,12,17H,3,11,13H2,1-2H3,(H2,27,30)/t17-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50164512
(CHEMBL3800286)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r| Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50392835
(CHEMBL2151181)Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:25| Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant BACE1 by FRET assay |
ACS Med Chem Lett 3: 897-902 (2012)
Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468045
(CHEMBL4288644)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(F)cc(c1)C#N)c1ncc(F)cn1 |r| Show InChI InChI=1S/C22H17F2N7OS/c1-30-19(32)17-9-31(21-27-7-16(24)8-28-21)11-22(17,29-20(30)26)18-5-14(10-33-18)13-2-12(6-25)3-15(23)4-13/h2-5,7-8,10,17H,9,11H2,1H3,(H2,26,29)/t17-,22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50580216
(MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...)Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596248
(CHEMBL5194897)Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(CF)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596253
(CHEMBL5203401)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@](C)(CF)C(=N)N1)C#N |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398684
(CHEMBL2178146)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1cccc(F)c1)c1cc(cs1)-c1ccc(F)c(c1)C#N |r,c:3| Show InChI InChI=1S/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)8-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-20(27)16(7-14)10-28/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19-,25-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398678
(CHEMBL2178152)Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1 |r,c:27| Show InChI InChI=1S/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50271627
(CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin E |
Bioorg Med Chem Lett 18: 3236-41 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.050
BindingDB Entry DOI: 10.7270/Q2PZ58MR |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596250
(CHEMBL5204704)Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468035
(CHEMBL4285940)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCCC1 |r| Show InChI InChI=1S/C26H25FN8OS/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-7-2-3-8-34)15-26(19,32-24(33)29)21-10-18(14-37-21)17-6-4-5-16(9-17)11-28/h4-6,9-10,12,14,19H,2-3,7-8,13,15H2,1H3,(H2,29,32)/t19-,26-/m0/s1 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596255
(CHEMBL5195553)Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@](C)(C(F)F)C(=N)N1)C#N |r| | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596246
(CHEMBL5203915)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1 |r| | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM209918
(US9273042, 7 | US9556135, 17)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:30| Show InChI InChI=1S/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596249
(CHEMBL5170892)Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(CF)C(=N)N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398690
(CHEMBL2178712)Show SMILES COc1cccnc1N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17| Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398685
(CHEMBL2178145)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)C(=O)c1ccccc1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596243
(CHEMBL5174392)Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398693
(CHEMBL2178718)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50468036
(CHEMBL4286732)Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1ccc(F)c(c1)C#N)c1ncc(F)cn1 |r| Show InChI InChI=1S/C22H17F2N7OS/c1-30-19(32)16-9-31(21-27-7-15(23)8-28-21)11-22(16,29-20(30)26)18-5-14(10-33-18)12-2-3-17(24)13(4-12)6-25/h2-5,7-8,10,16H,9,11H2,1H3,(H2,26,29)/t16-,22-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596245
(CHEMBL5195634)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@](C)(CF)C(=N)N1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398693
(CHEMBL2178718)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398693
(CHEMBL2178718)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM9488
(US8541427, 1)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(F)cc1F |r| Show InChI InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50372198
(CHEMBL270359)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r| Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human cathepsin E |
Bioorg Med Chem Lett 18: 414-7 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50372198
(CHEMBL270359)Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)OCc1ccccc1 |r| Show InChI InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin E |
Bioorg Med Chem Lett 18: 418-22 (2008)
Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50596244
(CHEMBL5208596)Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N1 |r| | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128463
BindingDB Entry DOI: 10.7270/Q2988C2N |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50379915
(CHEMBL2012070)Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)[C@]1(N=C(N)N(C)C1=O)C1CC1 |r,t:18| Show InChI InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1 | PDB
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| 5.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR... |
Bioorg Med Chem Lett 22: 2444-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398687
(CHEMBL2178714)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 expressed in HEK293 cells |
J Med Chem 61: 10700-10708 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01326
BindingDB Entry DOI: 10.7270/Q2VX0K6D |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398687
(CHEMBL2178714)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102945
(US8541427, 16)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccccc1F |r,c:19| Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-12-16(28)26(2)17(22)25-19(12,9-27)11-6-4-5-7-13(11)20/h4-7,12H,8-9H2,1-3H3,(H2,22,25)/t12-,19+/m0/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398689
(CHEMBL2178713)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398689
(CHEMBL2178713)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncccc1C#N)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398695
(CHEMBL2178719)Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ncc(Cl)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C22H18ClN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 |
J Med Chem 55: 9331-45 (2012)
Article DOI: 10.1021/jm301039c
BindingDB Entry DOI: 10.7270/Q2JH3NB7 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM102946
(US8541427, 17)Show SMILES COc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1ccc(F)cc1 |r,c:19| Show InChI InChI=1S/C19H20F2N6O2/c1-10-14(21)15(29-3)24-18(23-10)27-8-13-16(28)26(2)17(22)25-19(13,9-27)11-4-6-12(20)7-5-11/h4-7,13H,8-9H2,1-3H3,(H2,22,25)/t13-,19+/m0/s1 | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a... |
J Med Chem 59: 3231-48 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V |
More data for this
Ligand-Target Pair | |
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