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BDBM57045 MLS000028500::NITROFURANTOIN::SMR000058271::cid_4509

SMILES: [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1

InChI Key: InChIKey=NXFQHRVNIOXGAQ-YCRREMRBSA-N

Data: 1 KI  8 IC50  1 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 10 hits for monomerid = 57045   
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
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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Article
PubMed
816n/an/an/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
CDGSH iron-sulfur domain-containing protein 1


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a 1.91E+4n/an/an/an/an/an/a



West Virginia University

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichi...


Bioorg Med Chem Lett 26: 5350-5353 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.009
BindingDB Entry DOI: 10.7270/Q2ZP483C
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a 2.09E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Binding affinity at NAChRs was determined by measuring the displacement of ([3H]Nic) from a preparation of rat cortical membranes.


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM57045
PNG
(MLS000028500 | NITROFURANTOIN | SMR000058271 | cid...)
Show SMILES [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
Show InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair