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BDBM1775 cid_12006136

SMILES: CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1

InChI Key: InChIKey=OTLQDNRRFUIIGY-SQFISAMPSA-N

Data: 5 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 1775   
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...)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
PDB
MMDB

KEGG

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UniChem

Similars

n/an/an/an/a 6.40E+3n/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
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
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UniChem

Similars

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/Q20V8BCB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

Similars

n/an/an/an/a 1.78E+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
Antrax lethal toxin


(Bacillus anthracis)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
PDB
MMDB

NCI pathway
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KEGG

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n/an/an/an/a 1.67E+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/Q26D5RK7
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

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/Q2W37TXD
More data for this
Ligand-Target Pair