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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'botulinum neurotoxin type A' and Ligand = 'BDBM1795'   
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 (strain Hall / ATCC 3502 / N...)
BDBM1795
PNG
(cid_4092145)
Show SMILES CCS(=O)(=O)N1N=C(CC1c1ccccc1)c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>2.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1795
PNG
(cid_4092145)
Show SMILES CCS(=O)(=O)N1N=C(CC1c1ccccc1)c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>2.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q24J0CQB
More data for this
Ligand-Target Pair