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PDB code 2QU2

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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

  (409/409 = 100%)
(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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PDB
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/409 = 100%)
(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
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/409 = 100%)
(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
GoogleScholar
AffyNet 
CHEMBL
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MMDB
PC cid
PC sid
PDB
UniChem

Patents


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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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/409 = 100%)
(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
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/409 = 100%)
(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
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output