BindingDB logo
myBDB logout

PubMed code 22542019

Compile data set for download or QSAR
Found 44 hits of 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


(Clostridium botulinum)
BDBM50383525
PNG
(CHEMBL2032269)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H11ClN2O2/c15-13-8-11(12-2-1-7-16-9-12)4-3-10(13)5-6-14(18)17-19/h1-9,19H,(H,17,18)/b6-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 230n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383533
PNG
(CHEMBL2032254)
Show SMILES Nc1ccccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O2/c16-13-9-11(12-3-1-2-4-14(12)17)6-5-10(13)7-8-15(19)18-20/h1-9,20H,17H2,(H,18,19)/b8-7+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 550n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383550
PNG
(CHEMBL2032381)
Show SMILES COc1ccc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c1-21-15-7-5-12(9-17-15)11-3-2-10(13(16)8-11)4-6-14(19)18-20/h2-9,20H,1H3,(H,18,19)/b6-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 560n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383556
PNG
(CHEMBL2032387)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccncc1
Show InChI InChI=1S/C14H11ClN2O2/c15-13-9-12(10-5-7-16-8-6-10)2-1-11(13)3-4-14(18)17-19/h1-9,19H,(H,17,18)/b4-3+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 610n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383532
PNG
(CHEMBL2032249)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C15H9ClF3NO2/c16-11-5-9(2-1-8(11)3-4-14(21)20-22)10-6-12(17)15(19)13(18)7-10/h1-7,22H,(H,20,21)/b4-3+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383552
PNG
(CHEMBL2032383)
Show SMILES COc1ncccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c1-21-15-12(3-2-8-17-15)11-5-4-10(13(16)9-11)6-7-14(19)18-20/h2-9,20H,1H3,(H,18,19)/b7-6+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 660n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 670n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383527
PNG
(CHEMBL2032250)
Show SMILES ONC(=O)\C=C\c1ccc(Br)cc1Cl
Show InChI InChI=1S/C9H7BrClNO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 690n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383551
PNG
(CHEMBL2032382)
Show SMILES COc1cc(C)c(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H15ClN2O3/c1-10-7-16(22-2)18-9-13(10)12-4-3-11(14(17)8-12)5-6-15(20)19-21/h3-9,21H,1-2H3,(H,19,20)/b6-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 750n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383531
PNG
(CHEMBL2032248)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc(F)cc1F
Show InChI InChI=1S/C15H10ClF2NO2/c16-13-7-10(12-5-4-11(17)8-14(12)18)2-1-9(13)3-6-15(20)19-21/h1-8,21H,(H,19,20)/b6-3+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 980n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383545
PNG
(CHEMBL2032266)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)N1CCCCC1
Show InChI InChI=1S/C14H17ClN2O2/c15-13-10-12(17-8-2-1-3-9-17)6-4-11(13)5-7-14(18)16-19/h4-7,10,19H,1-3,8-9H2,(H,16,18)/b7-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.13E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383565
PNG
(CHEMBL2032396)
Show SMILES Cc1noc(C)c1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C14H13ClN2O3/c1-8-14(9(2)20-17-8)11-4-3-10(12(15)7-11)5-6-13(18)16-19/h3-7,19H,1-2H3,(H,16,18)/b6-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.16E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383558
PNG
(CHEMBL2032389)
Show SMILES COc1ncc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C14H12ClN3O3/c1-21-14-16-7-11(8-17-14)10-3-2-9(12(15)6-10)4-5-13(19)18-20/h2-8,20H,1H3,(H,18,19)/b5-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.21E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383529
PNG
(CHEMBL2032252)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccccc1
Show InChI InChI=1S/C15H12ClNO2/c16-14-10-13(11-4-2-1-3-5-11)7-6-12(14)8-9-15(18)17-19/h1-10,19H,(H,17,18)/b9-8+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.23E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383562
PNG
(CHEMBL2032393)
Show SMILES Cn1nccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C13H12ClN3O2/c1-17-12(6-7-15-17)10-3-2-9(11(14)8-10)4-5-13(18)16-19/h2-8,19H,1H3,(H,16,18)/b5-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.32E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383557
PNG
(CHEMBL2032388)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cncnc1
Show InChI InChI=1S/C13H10ClN3O2/c14-12-5-10(11-6-15-8-16-7-11)2-1-9(12)3-4-13(18)17-19/h1-8,19H,(H,17,18)/b4-3+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.79E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383553
PNG
(CHEMBL2032384)
Show SMILES COc1ccc(c(OC)n1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H15ClN2O4/c1-22-15-8-6-12(16(18-15)23-2)11-4-3-10(13(17)9-11)5-7-14(20)19-21/h3-9,21H,1-2H3,(H,19,20)/b7-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.01E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383566
PNG
(CHEMBL2032398)
Show SMILES ONC(=O)C=Cc1ccc(cc1Cl)-c1cc[nH]n1 |w:5.5|
Show InChI InChI=1S/C12H10ClN3O2/c13-10-7-9(11-5-6-14-15-11)2-1-8(10)3-4-12(17)16-18/h1-7,18H,(H,14,15)(H,16,17)
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.11E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383524
PNG
(CHEMBL2032253)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFNO2/c16-14-9-12(10-3-6-13(17)7-4-10)2-1-11(14)5-8-15(19)18-20/h1-9,20H,(H,18,19)/b8-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.49E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383555
PNG
(CHEMBL2032386)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cnc2ccccc2c1
Show InChI InChI=1S/C18H13ClN2O2/c19-16-10-13(6-5-12(16)7-8-18(22)21-23)15-9-14-3-1-2-4-17(14)20-11-15/h1-11,23H,(H,21,22)/b8-7+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383560
PNG
(CHEMBL2032391)
Show SMILES CNC(=O)c1ccc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H14ClN3O3/c1-18-16(22)14-6-4-12(9-19-14)11-3-2-10(13(17)8-11)5-7-15(21)20-23/h2-9,23H,1H3,(H,18,22)(H,20,21)/b7-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.23E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383528
PNG
(CHEMBL2032251)
Show SMILES ONC(=O)\C=C\c1ccccc1Cl
Show InChI InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.34E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383541
PNG
(CHEMBL2032262)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H14ClNO4S/c1-23(21,22)14-7-4-11(5-8-14)13-3-2-12(15(17)10-13)6-9-16(19)18-20/h2-10,20H,1H3,(H,18,19)/b9-6+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.54E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383561
PNG
(CHEMBL2032392)
Show SMILES CN1CCN(CC1)c1ccc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C19H21ClN4O2/c1-23-8-10-24(11-9-23)18-6-4-16(13-21-18)15-3-2-14(17(20)12-15)5-7-19(25)22-26/h2-7,12-13,26H,8-11H2,1H3,(H,22,25)/b7-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.13E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383564
PNG
(CHEMBL2032395)
Show SMILES Cn1cncc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C13H12ClN3O2/c1-17-8-15-7-12(17)10-3-2-9(11(14)6-10)4-5-13(18)16-19/h2-8,19H,1H3,(H,16,18)/b5-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.23E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383535
PNG
(CHEMBL2032256)
Show SMILES COc1cccc(c1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H14ClNO3/c1-21-14-4-2-3-12(9-14)13-6-5-11(15(17)10-13)7-8-16(19)18-20/h2-10,20H,1H3,(H,18,19)/b8-7+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.49E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383563
PNG
(CHEMBL2032394)
Show SMILES Cn1cc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C13H12ClN3O2/c1-17-8-11(7-15-17)10-3-2-9(12(14)6-10)4-5-13(18)16-19/h2-8,19H,1H3,(H,16,18)/b5-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.49E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383548
PNG
(CHEMBL2032270)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cncc(Cl)c1
Show InChI InChI=1S/C14H10Cl2N2O2/c15-12-5-11(7-17-8-12)10-2-1-9(13(16)6-10)3-4-14(19)18-20/h1-8,20H,(H,18,19)/b4-3+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.73E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383530
PNG
(CHEMBL2032247)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cccc(F)c1
Show InChI InChI=1S/C15H11ClFNO2/c16-14-9-12(11-2-1-3-13(17)8-11)5-4-10(14)6-7-15(19)18-20/h1-9,20H,(H,18,19)/b7-6+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.13E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383534
PNG
(CHEMBL2032255)
Show SMILES COc1ccc(cc1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H14ClNO3/c1-21-14-7-4-11(5-8-14)13-3-2-12(15(17)10-13)6-9-16(19)18-20/h2-10,20H,1H3,(H,18,19)/b9-6+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.23E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383540
PNG
(CHEMBL2032261)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc2OCOc2c1
Show InChI InChI=1S/C16H12ClNO4/c17-13-7-11(2-1-10(13)4-6-16(19)18-20)12-3-5-14-15(8-12)22-9-21-14/h1-8,20H,9H2,(H,18,19)/b6-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.31E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383546
PNG
(CHEMBL2032267)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)N1CCOCC1
Show InChI InChI=1S/C13H15ClN2O3/c14-12-9-11(16-5-7-19-8-6-16)3-1-10(12)2-4-13(17)15-18/h1-4,9,18H,5-8H2,(H,15,17)/b4-2+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383549
PNG
(CHEMBL2032271)
Show SMILES COc1cncc(c1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c1-21-13-6-12(8-17-9-13)11-3-2-10(14(16)7-11)4-5-15(19)18-20/h2-9,20H,1H3,(H,18,19)/b5-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.53E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383539
PNG
(CHEMBL2032260)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3NO2/c17-14-9-12(2-1-11(14)5-8-15(22)21-23)10-3-6-13(7-4-10)16(18,19)20/h1-9,23H,(H,21,22)/b8-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.57E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383538
PNG
(CHEMBL2032259)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3NO2/c17-14-9-12(5-4-10(14)6-7-15(22)21-23)11-2-1-3-13(8-11)16(18,19)20/h1-9,23H,(H,21,22)/b7-6+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.82E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383544
PNG
(CHEMBL2032265)
Show SMILES CC(C)COc1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C13H16ClNO3/c1-9(2)8-18-11-5-3-10(12(14)7-11)4-6-13(16)15-17/h3-7,9,17H,8H2,1-2H3,(H,15,16)/b6-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.27E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383536
PNG
(CHEMBL2032257)
Show SMILES Cc1ccc(cc1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H14ClNO2/c1-11-2-4-12(5-3-11)14-7-6-13(15(17)10-14)8-9-16(19)18-20/h2-10,20H,1H3,(H,18,19)/b9-8+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.07E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383526
PNG
(CHEMBL2032397)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cn[nH]c1
Show InChI InChI=1S/C12H10ClN3O2/c13-11-5-9(10-6-14-15-7-10)2-1-8(11)3-4-12(17)16-18/h1-7,18H,(H,14,15)(H,16,17)/b4-3+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.62E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383543
PNG
(CHEMBL2032264)
Show SMILES ONC(=O)\C=C\c1ccc(\C=C\c2ccccc2)cc1Cl
Show InChI InChI=1S/C17H14ClNO2/c18-16-12-14(7-6-13-4-2-1-3-5-13)8-9-15(16)10-11-17(20)19-21/h1-12,21H,(H,19,20)/b7-6+,11-10+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.84E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383559
PNG
(CHEMBL2032390)
Show SMILES CN(C)c1ccc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H16ClN3O2/c1-20(2)15-7-5-13(10-18-15)12-4-3-11(14(17)9-12)6-8-16(21)19-22/h3-10,22H,1-2H3,(H,19,21)/b8-6+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.32E+4n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383542
PNG
(CHEMBL2032263)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H19ClN2O5S/c20-18-13-16(2-1-15(18)5-8-19(23)21-24)14-3-6-17(7-4-14)28(25,26)22-9-11-27-12-10-22/h1-8,13,24H,9-12H2,(H,21,23)/b8-5+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383537
PNG
(CHEMBL2032258)
Show SMILES Cc1cccc(c1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H14ClNO2/c1-11-3-2-4-13(9-11)14-6-5-12(15(17)10-14)7-8-16(19)18-20/h2-10,20H,1H3,(H,18,19)/b8-7+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383547
PNG
(CHEMBL2032268)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)N1CCNCC1
Show InChI InChI=1S/C13H16ClN3O2/c14-12-9-11(17-7-5-15-6-8-17)3-1-10(12)2-4-13(18)16-19/h1-4,9,15,19H,5-8H2,(H,16,18)/b4-2+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383554
PNG
(CHEMBL2032385)
Show SMILES COc1ncc(cc1Cl)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H12Cl2N2O3/c1-22-15-13(17)7-11(8-18-15)10-3-2-9(12(16)6-10)4-5-14(20)19-21/h2-8,21H,1H3,(H,19,20)/b5-4+
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%