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BDBM54959 3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole::6-(3-ethoxyphenyl)-3-(2-furanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole::6-(3-ethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole::VU0228593-3::cid_662842

SMILES: CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1

InChI Key: InChIKey=AKWTVMAIUSIXCS-UHFFFAOYSA-N

Data: 4 IC50  3 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 7 hits for monomerid = 54959   
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
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens (Human))
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
PDB
MMDB

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n/an/an/an/a>3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


Article DOI: 10.1111/cbdd.12174
BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens (Human))
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


Article DOI: 10.1111/cbdd.12198
BindingDB Entry DOI: 10.7270/Q2KH0KRZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens (Human))
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
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n/an/an/an/a>3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


Article DOI: 10.1111/cbdd.12207
BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate asse...


Bioorg Med Chem Lett 24: 3050-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.028
BindingDB Entry DOI: 10.7270/Q2MW2JSV
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
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n/an/a>6.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2FN14T0
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
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n/an/a>6.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q29W0D3P
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
PDB

UniProtKB/SwissProt

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UniChem
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n/an/a>6.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair