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PDB code 3KMX

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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)

  (395/395 = 100%)
(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

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CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay


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

  (395/395 = 100%)
(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by HTRF assay


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

  (395/395 = 100%)
(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 by fragment-based NMR screening assay


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

  (395/395 = 100%)
(Homo sapiens (Human))
BDBM114543
PNG
((4-butoxy-3-chloranyl-phenyl)methyl carbamimidothi...)
Show SMILES CCCCOc1ccc(CSC(N)=N)cc1Cl
Show InChI InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/an/a 15n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by fragment-based NMR screening method


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