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BDBM50388868 CHEMBL472851

SMILES: Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c12

InChI Key: InChIKey=MQSXZQXHIJMNAF-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50388868   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50388868
PNG
(CHEMBL472851)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c12
Show InChI InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.15E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


ACS Med Chem Lett 3: 387-391 (2012)


Article DOI: 10.1021/ml200312s
BindingDB Entry DOI: 10.7270/Q2KK9CVX
More data for this
Ligand-Target Pair