BindingDB logo
myBDB logout

26 similar compounds to monomer 50231689

Compile data set for download or QSAR
Wt: 568.6
BDBM29756
Wt: 582.6
BDBM29757
Wt: 506.6
BDBM50231674
Wt: 478.6
BDBM50231675
Wt: 492.6
BDBM50231678
Wt: 510.6
BDBM50231679
Wt: 530.6
BDBM50231680
Wt: 486.6
BDBM50231681
Wt: 563.7
BDBM50231682
Wt: 538.7
BDBM50231683
Wt: 508.6
BDBM50231684
Wt: 596.6
BDBM50231685
Wt: 560.6
BDBM50231686
Wt: 522.7
BDBM50231687
Wt: 536.7
BDBM50231688
Displayed 1 to 15 (of 26 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 64 hits for monomerid = 29756,29757,50231674,50231675,50231678,50231679,50231680,50231681,50231682,50231683,50231684,50231685,50231686,50231687,50231688   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 49n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 4.49E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29757
PNG
(hydroxyethylamine derivative, 7)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O3/c1-3-37-26-17-24(18-28(21(26)2)39-14-8-13-30(39)41)31(42)38-27(16-22-9-5-4-6-10-22)29(40)20-36-19-23-11-7-12-25(15-23)32(33,34)35/h4-7,9-12,15,17-18,27,29,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t27-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.12E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.58E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM29757
PNG
(hydroxyethylamine derivative, 7)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O3/c1-3-37-26-17-24(18-28(21(26)2)39-14-8-13-30(39)41)31(42)38-27(16-22-9-5-4-6-10-22)29(40)20-36-19-23-11-7-12-25(15-23)32(33,34)35/h4-7,9-12,15,17-18,27,29,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t27-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.27E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231680
PNG
(CHEMBL252656 | N-((2S,3R)-4-(3-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-14-8-13-30(35)37)31(38)34-28(16-22-9-5-4-6-10-22)29(36)21-32-20-23-11-7-12-27(15-23)39-2/h4-7,9-12,15,17-19,28-29,32-33,36H,3,8,13-14,16,20-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 43n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 230n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231683
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-isobutoxy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)COCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O4/c1-6-32-25-16-24(17-26(18-25)35-14-10-13-29(35)37)30(38)34-27(15-23-11-8-7-9-12-23)28(36)19-33-31(4,5)21-39-20-22(2)3/h7-9,11-12,16-18,22,27-28,32-33,36H,6,10,13-15,19-21H2,1-5H3,(H,34,38)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 790n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231687
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(2-methylhep...)
Show SMILES CCCCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(c1)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-7-11-16-31(3,4)33-22-28(36)27(18-23-13-9-8-10-14-23)34-30(38)24-19-25(32-6-2)21-26(20-24)35-17-12-15-29(35)37/h8-10,13-14,19-21,27-28,32-33,36H,5-7,11-12,15-18,22H2,1-4H3,(H,34,38)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 550n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231684
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhex...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 305n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 33n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231679
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(te...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCSCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3S/c1-2-29-23-16-21(17-24(18-23)32-12-6-9-27(32)34)28(35)31-25(15-20-7-4-3-5-8-20)26(33)19-30-22-10-13-36-14-11-22/h3-5,7-8,16-18,22,25-26,29-30,33H,2,6,9-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 650n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231675
PNG
(CHEMBL402122 | N-((2S,3R)-4-(cyclopentylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3/c1-2-29-23-16-21(17-24(18-23)32-14-8-13-27(32)34)28(35)31-25(15-20-9-4-3-5-10-20)26(33)19-30-22-11-6-7-12-22/h3-5,9-10,16-18,22,25-26,29-30,33H,2,6-8,11-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.45E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231686
PNG
(CHEMBL403820 | N-((2S,3R)-4-(3,5-dimethoxybenzylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cc(OC)cc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C32H40N4O5/c1-4-34-25-16-24(17-26(18-25)36-12-8-11-31(36)38)32(39)35-29(15-22-9-6-5-7-10-22)30(37)21-33-20-23-13-27(40-2)19-28(14-23)41-3/h5-7,9-10,13-14,16-19,29-30,33-34,37H,4,8,11-12,15,20-21H2,1-3H3,(H,35,39)/t29-,30+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231678
PNG
(CHEMBL252057 | N-((2S,3R)-4-(cyclohexylamino)-3-hy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231681
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(ph...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C29H34N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3-8,10-13,17-19,26-27,30-31,34H,2,9,14-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231685
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H39F3N4O3/c1-4-37-26-17-23(18-27(20-26)40-15-9-14-30(40)42)31(43)39-28(16-22-10-6-5-7-11-22)29(41)21-38-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,28-29,37-38,41H,4,9,14-16,21H2,1-3H3,(H,39,43)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 40 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 42 production


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 307n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 363n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as inhibition of amyloid beta-42 production by cell based assay


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231675
PNG
(CHEMBL402122 | N-((2S,3R)-4-(cyclopentylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3/c1-2-29-23-16-21(17-24(18-23)32-14-8-13-27(32)34)28(35)31-25(15-20-9-4-3-5-10-20)26(33)19-30-22-11-6-7-12-22/h3-5,9-10,16-18,22,25-26,29-30,33H,2,6-8,11-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.17E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231678
PNG
(CHEMBL252057 | N-((2S,3R)-4-(cyclohexylamino)-3-hy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231679
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(te...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCSCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3S/c1-2-29-23-16-21(17-24(18-23)32-12-6-9-27(32)34)28(35)31-25(15-20-7-4-3-5-8-20)26(33)19-30-22-10-13-36-14-11-22/h3-5,7-8,16-18,22,25-26,29-30,33H,2,6,9-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.89E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231680
PNG
(CHEMBL252656 | N-((2S,3R)-4-(3-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-14-8-13-30(35)37)31(38)34-28(16-22-9-5-4-6-10-22)29(36)21-32-20-23-11-7-12-27(15-23)39-2/h4-7,9-12,15,17-19,28-29,32-33,36H,3,8,13-14,16,20-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.59E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231683
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(1-isobutoxy...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)COCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O4/c1-6-32-25-16-24(17-26(18-25)35-14-10-13-29(35)37)30(38)34-27(15-23-11-8-7-9-12-23)28(36)19-33-31(4,5)21-39-20-22(2)3/h7-9,11-12,16-18,22,27-28,32-33,36H,6,10,13-15,19-21H2,1-5H3,(H,34,38)/t27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.90E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231681
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(ph...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C29H34N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3-8,10-13,17-19,26-27,30-31,34H,2,9,14-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.68E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231684
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhex...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C30H44N4O3/c1-4-32-25-18-24(19-26(20-25)34-16-10-14-29(34)36)30(37)33-27(17-23-12-6-5-7-13-23)28(35)21-31-15-9-8-11-22(2)3/h5-7,12-13,18-20,22,27-28,31-32,35H,4,8-11,14-17,21H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.61E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231679
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(te...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCSCC1)N1CCCC1=O
Show InChI InChI=1S/C28H38N4O3S/c1-2-29-23-16-21(17-24(18-23)32-12-6-9-27(32)34)28(35)31-25(15-20-7-4-3-5-8-20)26(33)19-30-22-10-13-36-14-11-22/h3-5,7-8,16-18,22,25-26,29-30,33H,2,6,9-15,19H2,1H3,(H,31,35)/t25-,26+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.55E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231685
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H39F3N4O3/c1-4-37-26-17-23(18-27(20-26)40-15-9-14-30(40)42)31(43)39-28(16-22-10-6-5-7-11-22)29(41)21-38-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,28-29,37-38,41H,4,9,14-16,21H2,1-3H3,(H,39,43)/t28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231686
PNG
(CHEMBL403820 | N-((2S,3R)-4-(3,5-dimethoxybenzylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cc(OC)cc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C32H40N4O5/c1-4-34-25-16-24(17-26(18-25)36-12-8-11-31(36)38)32(39)35-29(15-22-9-6-5-7-10-22)30(37)21-33-20-23-13-27(40-2)19-28(14-23)41-3/h5-7,9-10,13-14,16-19,29-30,33-34,37H,4,8,11-12,15,20-21H2,1-3H3,(H,35,39)/t29-,30+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.89E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231687
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(2-methylhep...)
Show SMILES CCCCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(c1)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-7-11-16-31(3,4)33-22-28(36)27(18-23-13-9-8-10-14-23)34-30(38)24-19-25(32-6-2)21-26(20-24)35-17-12-15-29(35)37/h8-10,13-14,19-21,27-28,32-33,36H,5-7,11-12,15-18,22H2,1-4H3,(H,34,38)/t27-,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.07E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231682
PNG
(CHEMBL251862 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N1CCCC1=O
Show InChI InChI=1S/C32H45N5O4/c1-3-33-26-18-24(19-27(20-26)37-16-10-15-30(37)39)32(41)36-28(17-23-11-6-4-7-12-23)29(38)21-34-22(2)31(40)35-25-13-8-5-9-14-25/h4,6-7,11-12,18-20,22,25,28-29,33-34,38H,3,5,8-10,13-17,21H2,1-2H3,(H,35,40)(H,36,41)/t22-,28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.81E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231688
PNG
(CHEMBL252458 | N-((2S,3R)-4-(2,6-dimethylheptan-2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C32H48N4O3/c1-6-33-26-19-25(20-27(21-26)36-17-11-15-30(36)38)31(39)35-28(18-24-13-8-7-9-14-24)29(37)22-34-32(4,5)16-10-12-23(2)3/h7-9,13-14,19-21,23,28-29,33-34,37H,6,10-12,15-18,22H2,1-5H3,(H,35,39)/t28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 5.89E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 4.07E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231680
PNG
(CHEMBL252656 | N-((2S,3R)-4-(3-methoxybenzylamino)...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O4/c1-3-33-25-17-24(18-26(19-25)35-14-8-13-30(35)37)31(38)34-28(16-22-9-5-4-6-10-22)29(36)21-32-20-23-11-7-12-27(15-23)39-2/h4-7,9-12,15,17-19,28-29,32-33,36H,3,8,13-14,16,20-21H2,1-2H3,(H,34,38)/t28-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231687
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(2-methylhep...)
Show SMILES CCCCCC(C)(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC)cc(c1)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-7-11-16-31(3,4)33-22-28(36)27(18-23-13-9-8-10-14-23)34-30(38)24-19-25(32-6-2)21-26(20-24)35-17-12-15-29(35)37/h8-10,13-14,19-21,27-28,32-33,36H,5-7,11-12,15-18,22H2,1-4H3,(H,34,38)/t27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.02E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231685
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)c1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H39F3N4O3/c1-4-37-26-17-23(18-27(20-26)40-15-9-14-30(40)42)31(43)39-28(16-22-10-6-5-7-11-22)29(41)21-38-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,28-29,37-38,41H,4,9,14-16,21H2,1-3H3,(H,39,43)/t28-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 930n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 64 total )  |  Next  |  Last  >>