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PDB code 4HEV

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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
Botulinum neurotoxin type A

  (424/425 > 99%)
(Clostridium botulinum)
BDBM50429174
PNG
(1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721)
Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (424/425 > 99%)
(Clostridium botulinum)
BDBM50429174
PNG
(1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721)
Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
PDB
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay


Bioorg Med Chem 21: 1344-8 (2013)

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