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PDB code 2OHR

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 (BACE)

  (400/402 > 99%)
(Homo sapiens (Human))
BDBM15782
PNG
(3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-d...)
Show SMILES Nc1ncccc1NCc1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
PDB
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 1.00E+5n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


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

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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 (BACE)

  (400/402 > 99%)
(Homo sapiens (Human))
BDBM15781
PNG
(3-N-benzylpyridine-2,3-diamine | 3-Substituted 2-A...)
Show SMILES Nc1ncccc1NCc1ccccc1
Show InChI InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
PDB
MMDB

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SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 3.10E+5n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)

  (400/402 > 99%)
(Homo sapiens (Human))
BDBM15781
PNG
(3-N-benzylpyridine-2,3-diamine | 3-Substituted 2-A...)
Show SMILES Nc1ncccc1NCc1ccccc1
Show InChI InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 3.10E+5n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


Citation and Details
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