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BDBM28906 2-mercaptoacetamide, 12a::N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide

SMILES: SCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1

InChI Key: InChIKey=JALQHWDJULITDF-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 28906   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28906
PNG
(2-mercaptoacetamide, 12a | N-[3-(4-chlorophenyl)-1...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
PDB
MMDB

KEGG

GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 4.80E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)