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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM16751'   
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))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
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Article
PubMed
n/an/a 3.70E+3n/an/an/an/a4.522



Wyeth Research



Assay Description
A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...


J Med Chem 49: 6158-61 (2006)


Article DOI: 10.1021/jm0607451
BindingDB Entry DOI: 10.7270/Q2M043NG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
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antibodypedia
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PC cid
PC sid
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UniChem

Patents


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MMDB
PDB
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1063-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.010
BindingDB Entry DOI: 10.7270/Q22807CT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
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PC cid
PC sid
PDB
UniChem

Patents


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MMDB
PDB
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 767-71 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.043
BindingDB Entry DOI: 10.7270/Q27S7PK8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

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MMDB
PDB
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 17: 5353-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.010
BindingDB Entry DOI: 10.7270/Q2WQ03GF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)