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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type E'   
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 E


(Clostridium botulinum)
BDBM50189883
PNG
(CHEMBL1999371)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C21H14O3/c22-20(18-7-3-4-8-19(18)21(23)24)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,23,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.29E+3n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by Dixon plot analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189879
PNG
(CHEMBL3827999)
Show SMILES Oc1cc2cc3ccccc3cc2cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H15NO2/c23-20-13-17-11-15-7-5-4-6-14(15)10-16(17)12-19(20)21(24)22-18-8-2-1-3-9-18/h1-13,23H,(H,22,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189880
PNG
(CHEMBL3828454)
Show SMILES OC(=O)c1cc(ccc1-c1ccc(cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C27H17N3O7/c31-26(28-17-5-8-21-16(12-17)11-15-3-1-2-4-20(15)21)24-13-18(29(34)35)6-9-22(24)23-10-7-19(30(36)37)14-25(23)27(32)33/h1-10,12-14H,11H2,(H,28,31)(H,32,33)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189881
PNG
(CHEMBL3827632)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3cc(Cl)cc(Cl)c-23)c1
Show InChI InChI=1S/C27H15Cl4NO3/c28-15-1-4-20(21-5-2-16(29)11-23(21)27(34)35)22(10-15)26(33)32-18-3-6-19-13(9-18)7-14-8-17(30)12-24(31)25(14)19/h1-6,8-12H,7H2,(H,32,33)(H,34,35)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50322673
PNG
(2'-(9H-fluoren-2-ylcarbamoyl)-4,4'-dichlorobipheny...)
Show SMILES OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C27H17Cl2NO3/c28-17-5-8-22(23-9-6-18(29)14-25(23)27(32)33)24(13-17)26(31)30-19-7-10-21-16(12-19)11-15-3-1-2-4-20(15)21/h1-10,12-14H,11H2,(H,30,31)(H,32,33)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189882
PNG
(CHEMBL3828595)
Show SMILES Clc1cc2Cc3cc(ccc3-c2c(Cl)c1)-n1c(=O)c2cc(Cl)ccc2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C27H13Cl4NO2/c28-15-1-4-20-21-5-2-16(29)11-23(21)27(34)32(26(33)22(20)10-15)18-3-6-19-13(9-18)7-14-8-17(30)12-24(31)25(14)19/h1-6,8-12H,7H2
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.80E+3n/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of endopeptidase activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by HPLC analysis


Bioorg Med Chem 24: 3978-3985 (2016)


Article DOI: 10.1016/j.bmc.2016.06.036
BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair