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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50231688'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
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
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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))
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
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KEGG

UniProtKB/SwissProt

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