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BDBM30705 CHEMBL744::MLS000069369::RILUZOLE::SMR000058231::cid_5070

SMILES: Nc1nc2ccc(OC(F)(F)F)cc2s1

InChI Key: InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N

Data: 1 KI  6 IC50  2 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 9 hits for monomerid = 30705   
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
Pteridine reductase 1


(Leishmania major)
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
PDB
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KEGG

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Article
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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PubMed
n/an/a 1.60E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in estradiol 3-glucuronidation by LC-MS/MS method


Drug Metab Dispos 39: 322-9 (2011)

More data for this
Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1


(Homo sapiens (Human))
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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PubMed
n/an/a 1.80E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as reduction in bilirubin glucuronidation by LC-MS/MS method


Drug Metab Dispos 39: 322-9 (2011)

More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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Article
n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of synaptosomal sodium channels, inhibition of [14C]-guanidinium ion flux into CHO cells expressing Type II sodium channel


Bioorg Med Chem Lett 5: 2259-2262 (1995)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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PubMed
n/an/a 3.12E+5n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


J Agric Food Chem 59: 56-61 (2011)

More data for this
Ligand-Target Pair
Sodium channel protein type II alpha subunit


(Rattus norvegicus)
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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PubMed
n/an/a 4.73E+3n/an/an/an/an/an/a



Cambridge NeuroScience, Inc.

Curated by ChEMBL


Assay Description
Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain


J Med Chem 41: 3298-302 (1998)

More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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KEGG

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Article
PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1


J Agric Food Chem 59: 56-61 (2011)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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PCBioAssay
n/an/an/an/a 9.90E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair
Twik-RElated Potassium (K+) channel 1 (TREK1)


(Homo sapiens (Human))
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
PDB

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PubMed
n/an/an/an/a 1.39E+5n/an/an/an/a



Universit£ Clermont Auvergne

Curated by ChEMBL


Assay Description
Activation of TREK1 (unknown origin) expressed in COS7 cells assessed as increase in whole cell currents at +50 mV relative to control


J Med Chem 59: 5149-57 (2016)

More data for this
Ligand-Target Pair