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BDBM3645 cid_3095057

SMILES: [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O

InChI Key: InChIKey=JLBFXFJVOSXWBX-UHFFFAOYSA-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 = 3645   
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...)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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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/Q24J0CQB
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
PDB

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Similars

n/an/an/an/a 3.90E+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/Q20V8BCB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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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/Q22N50WB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
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/Q26D5RK7
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

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