BindingDB PrimarySearch

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

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

InChI Key: InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N

Data: 1 KI 18 IC50 2 EC50

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 30705
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Pteridine reductase 1 (Leishmania major)	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm1010572 BindingDB Entry DOI: 10.7270/Q27W6D6P
Rutgers University Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by...				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1124/dmd.110.035030 BindingDB Entry DOI: 10.7270/Q2PC343R
University of Minnesota Curated by ChEMBL					More data for this Ligand-Target Pair
Sodium channel protein type 2 alpha subunit (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/0960-894X(95)00392-7 BindingDB Entry DOI: 10.7270/Q200022B
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Twik-RElated Potassium (K+) channel 1 (TREK1) (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	1.39E+5	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2319XSS
Universit£ Clermont Auvergne Curated by ChEMBL					More data for this Ligand-Target Pair
Sodium channel protein type II alpha subunit (Rattus norvegicus)	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.73E+3	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1021/jm980134b BindingDB Entry DOI: 10.7270/Q2Q52Q8W
Cambridge NeuroScience, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Pteridine reductase 1 (Leishmania major)	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Rutgers University Curated by ChEMBL					Assay Description Inhibition of Leishmania major PTR1				J Agric Food Chem 59: 56-61 (2011) Article DOI: 10.1021/jm1010572 BindingDB Entry DOI: 10.7270/Q27W6D6P
Rutgers University Curated by ChEMBL					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.12E+5	n/a	n/a	n/a	n/a	n/a	n/a
Rutgers University Curated by ChEMBL					Assay Description Inhibition of human DHFR				J Agric Food Chem 59: 56-61 (2011) Article DOI: 10.1021/jm1010572 BindingDB Entry DOI: 10.7270/Q27W6D6P
Rutgers University Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.39E+5	n/a	n/a	n/a	n/a	n/a	n/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
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP4 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) BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
Pteridine reductase 1 (Leishmania major)	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Displacement of Tracer Red from human ERG by fluorescence polarization assay				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Modena and Reggio Emilia Curated by ChEMBL					Assay Description Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by ...				J Med Chem 62: 3989-4012 (2019) Article DOI: 10.1021/acs.jmedchem.8b02021
University of Modena and Reggio Emilia Curated by ChEMBL					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	n/a	n/a	9.90E+4	n/a	n/a	7.4	23
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) BindingDB Entry DOI: 10.7270/Q21N7ZG0
					More data for this Ligand-Target Pair
Uridine-5'-diphosphoglucuronosyltransferase 1A1 (Homo sapiens (Human))	BDBM30705 (CHEMBL744 \| MLS000069369 \| RILUZOLE \| SMR000058231...) Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1 Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1124/dmd.110.035030 BindingDB Entry DOI: 10.7270/Q2PC343R
University of Minnesota Curated by ChEMBL					More data for this Ligand-Target Pair