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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 339.3
BDBM38325
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Wt: 343.3
BDBM54953
Wt: 299.3
BDBM54956
Wt: 354.3
BDBM54957
Wt: 309.3
BDBM54958
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Wt: 312.3
BDBM54959
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Wt: 328.4
BDBM54961
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Wt: 274.3
BDBM54950
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Wt: 257.2
BDBM54951
Wt: 288.3
BDBM54952
Wt: 285.3
BDBM54954
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Wt: 268.2
BDBM54955
Wt: 299.3
BDBM54960
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 48 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM54960
PNG
(3-(4-pyridyl)-6-(2-thenyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
Show InChI InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
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n/an/a 8.11E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM54960
PNG
(3-(4-pyridyl)-6-(2-thenyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
Show InChI InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
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n/an/a 1.31E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM54960
PNG
(3-(4-pyridyl)-6-(2-thenyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
Show InChI InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
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
PDB

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Article
PubMed
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
TPA: Essential protein of the mitochondrial intermembrane space


(Saccharomyces cerevisiae S288c)
BDBM54958
PNG
(6-(3-methoxyphenyl)-3-(2-pyridinyl)-[1,2,4]triazol...)
Show SMILES COc1cccc(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H11N5OS/c1-21-11-6-4-5-10(9-11)14-19-20-13(17-18-15(20)22-14)12-7-2-3-8-16-12/h2-9H,1H3
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n/an/a 3.34E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X6W
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
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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
diphosphomevalonate decarboxylase


(Streptococcus pneumoniae D39)
BDBM38325
PNG
(6-(3,4-dimethoxyphenyl)-3-(2-pyridinyl)-[1,2,4]tri...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C16H13N5O2S/c1-22-12-7-6-10(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)11-5-3-4-8-17-11/h3-9H,1-2H3
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n/an/a 8.98E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2N014XN
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54960
PNG
(3-(4-pyridyl)-6-(2-thenyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
Show InChI InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54961
PNG
(6-(3-ethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4OS2/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 1.10E+3n/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)


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


(Homo sapiens)
BDBM54950
PNG
(6-cyclohexyl-3-(2-furanyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C1CCC(CC1)c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C13H14N4OS/c1-2-5-9(6-3-1)12-16-17-11(10-7-4-8-18-10)14-15-13(17)19-12/h4,7-9H,1-3,5-6H2
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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)


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


(Homo sapiens)
BDBM38325
PNG
(6-(3,4-dimethoxyphenyl)-3-(2-pyridinyl)-[1,2,4]tri...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C16H13N5O2S/c1-22-12-7-6-10(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)11-5-3-4-8-17-11/h3-9H,1-2H3
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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)


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


(Homo sapiens)
BDBM54951
PNG
((6Z)-3-(2-furanyl)-6-(2-pyrrolylidene)-5H-[1,2,4]t...)
Show SMILES c1c[nH]c(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C11H7N5OS/c1-3-7(12-5-1)10-15-16-9(8-4-2-6-17-8)13-14-11(16)18-10/h1-6,12H
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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)


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


(Homo sapiens)
BDBM54952
PNG
(6-cycloheptyl-3-(2-furanyl)-[1,2,4]triazolo[3,4-b]...)
Show SMILES C1CCCC(CC1)c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C14H16N4OS/c1-2-4-7-10(6-3-1)13-17-18-12(11-8-5-9-19-11)15-16-14(18)20-13/h5,8-10H,1-4,6-7H2
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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)


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


(Homo sapiens)
BDBM54953
PNG
(3-(2-furanyl)-6-(2-methoxy-4-nitrophenyl)-[1,2,4]t...)
Show SMILES COc1cc(ccc1-c1nn2c(nnc2s1)-c1ccco1)[N+]([O-])=O
Show InChI InChI=1S/C14H9N5O4S/c1-22-11-7-8(19(20)21)4-5-9(11)13-17-18-12(10-3-2-6-23-10)15-16-14(18)24-13/h2-7H,1H3
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n/an/an/an/a 30n/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)


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


(Homo sapiens)
BDBM54954
PNG
(6-cyclohexyl-3-(2-pyridinyl)-[1,2,4]triazolo[3,4-b...)
Show SMILES C1CCC(CC1)c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C14H15N5S/c1-2-6-10(7-3-1)13-18-19-12(16-17-14(19)20-13)11-8-4-5-9-15-11/h4-5,8-10H,1-3,6-7H2
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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)


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


(Homo sapiens)
BDBM54955
PNG
((6Z)-3-(2-pyridinyl)-6-(2-pyrrolylidene)-5H-[1,2,4...)
Show SMILES c1c[nH]c(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C12H8N6S/c1-2-6-13-8(4-1)10-15-16-12-18(10)17-11(19-12)9-5-3-7-14-9/h1-7,14H
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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)


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


(Homo sapiens)
BDBM54956
PNG
(6-cycloheptyl-3-(2-pyridinyl)-[1,2,4]triazolo[3,4-...)
Show SMILES C1CCCC(CC1)c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H17N5S/c1-2-4-8-11(7-3-1)14-19-20-13(17-18-15(20)21-14)12-9-5-6-10-16-12/h5-6,9-11H,1-4,7-8H2
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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)


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


(Homo sapiens)
BDBM54957
PNG
(6-(2-methoxy-4-nitro-phenyl)-3-(2-pyridyl)-[1,2,4]...)
Show SMILES COc1cc(ccc1-c1nn2c(nnc2s1)-c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C15H10N6O3S/c1-24-12-8-9(21(22)23)5-6-10(12)14-19-20-13(17-18-15(20)25-14)11-4-2-3-7-16-11/h2-8H,1H3
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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)


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


(Homo sapiens)
BDBM54958
PNG
(6-(3-methoxyphenyl)-3-(2-pyridinyl)-[1,2,4]triazol...)
Show SMILES COc1cccc(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H11N5OS/c1-21-11-6-4-5-10(9-11)14-19-20-13(17-18-15(20)22-14)12-7-2-3-8-16-12/h2-9H,1H3
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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)


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


(Homo sapiens)
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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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)


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


(Homo sapiens)
BDBM54960
PNG
(3-(4-pyridyl)-6-(2-thenyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
Show InChI InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
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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)


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


(Homo sapiens)
BDBM54961
PNG
(6-(3-ethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4OS2/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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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)


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


(Homo sapiens)
BDBM54950
PNG
(6-cyclohexyl-3-(2-furanyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C1CCC(CC1)c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C13H14N4OS/c1-2-5-9(6-3-1)12-16-17-11(10-7-4-8-18-10)14-15-13(17)19-12/h4,7-9H,1-3,5-6H2
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM38325
PNG
(6-(3,4-dimethoxyphenyl)-3-(2-pyridinyl)-[1,2,4]tri...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C16H13N5O2S/c1-22-12-7-6-10(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)11-5-3-4-8-17-11/h3-9H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54951
PNG
((6Z)-3-(2-furanyl)-6-(2-pyrrolylidene)-5H-[1,2,4]t...)
Show SMILES c1c[nH]c(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C11H7N5OS/c1-3-7(12-5-1)10-15-16-9(8-4-2-6-17-8)13-14-11(16)18-10/h1-6,12H
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54952
PNG
(6-cycloheptyl-3-(2-furanyl)-[1,2,4]triazolo[3,4-b]...)
Show SMILES C1CCCC(CC1)c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C14H16N4OS/c1-2-4-7-10(6-3-1)13-17-18-12(11-8-5-9-19-11)15-16-14(18)20-13/h5,8-10H,1-4,6-7H2
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54953
PNG
(3-(2-furanyl)-6-(2-methoxy-4-nitrophenyl)-[1,2,4]t...)
Show SMILES COc1cc(ccc1-c1nn2c(nnc2s1)-c1ccco1)[N+]([O-])=O
Show InChI InChI=1S/C14H9N5O4S/c1-22-11-7-8(19(20)21)4-5-9(11)13-17-18-12(10-3-2-6-23-10)15-16-14(18)24-13/h2-7H,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54954
PNG
(6-cyclohexyl-3-(2-pyridinyl)-[1,2,4]triazolo[3,4-b...)
Show SMILES C1CCC(CC1)c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C14H15N5S/c1-2-6-10(7-3-1)13-18-19-12(16-17-14(19)20-13)11-8-4-5-9-15-11/h4-5,8-10H,1-3,6-7H2
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54955
PNG
((6Z)-3-(2-pyridinyl)-6-(2-pyrrolylidene)-5H-[1,2,4...)
Show SMILES c1c[nH]c(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C12H8N6S/c1-2-6-13-8(4-1)10-15-16-12-18(10)17-11(19-12)9-5-3-7-14-9/h1-7,14H
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54956
PNG
(6-cycloheptyl-3-(2-pyridinyl)-[1,2,4]triazolo[3,4-...)
Show SMILES C1CCCC(CC1)c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H17N5S/c1-2-4-8-11(7-3-1)14-19-20-13(17-18-15(20)21-14)12-9-5-6-10-16-12/h5-6,9-11H,1-4,7-8H2
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54957
PNG
(6-(2-methoxy-4-nitro-phenyl)-3-(2-pyridyl)-[1,2,4]...)
Show SMILES COc1cc(ccc1-c1nn2c(nnc2s1)-c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C15H10N6O3S/c1-24-12-8-9(21(22)23)5-6-10(12)14-19-20-13(17-18-15(20)25-14)11-4-2-3-7-16-11/h2-8H,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54958
PNG
(6-(3-methoxyphenyl)-3-(2-pyridinyl)-[1,2,4]triazol...)
Show SMILES COc1cccc(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H11N5OS/c1-21-11-6-4-5-10(9-11)14-19-20-13(17-18-15(20)22-14)12-7-2-3-8-16-12/h2-9H,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
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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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54960
PNG
(3-(4-pyridyl)-6-(2-thenyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C(c1cccs1)c1nn2c(nnc2s1)-c1ccncc1
Show InChI InChI=1S/C13H9N5S2/c1-2-10(19-7-1)8-11-17-18-12(15-16-13(18)20-11)9-3-5-14-6-4-9/h1-7H,8H2
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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM54961
PNG
(6-(3-ethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4OS2/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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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)


BindingDB Entry DOI: 10.7270/Q2FQ9V13
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54958
PNG
(6-(3-methoxyphenyl)-3-(2-pyridinyl)-[1,2,4]triazol...)
Show SMILES COc1cccc(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H11N5OS/c1-21-11-6-4-5-10(9-11)14-19-20-13(17-18-15(20)22-14)12-7-2-3-8-16-12/h2-9H,1H3
PDB
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54957
PNG
(6-(2-methoxy-4-nitro-phenyl)-3-(2-pyridyl)-[1,2,4]...)
Show SMILES COc1cc(ccc1-c1nn2c(nnc2s1)-c1ccccn1)[N+]([O-])=O
Show InChI InChI=1S/C15H10N6O3S/c1-24-12-8-9(21(22)23)5-6-10(12)14-19-20-13(17-18-15(20)25-14)11-4-2-3-7-16-11/h2-8H,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54956
PNG
(6-cycloheptyl-3-(2-pyridinyl)-[1,2,4]triazolo[3,4-...)
Show SMILES C1CCCC(CC1)c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H17N5S/c1-2-4-8-11(7-3-1)14-19-20-13(17-18-15(20)21-14)12-9-5-6-10-16-12/h5-6,9-11H,1-4,7-8H2
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54955
PNG
((6Z)-3-(2-pyridinyl)-6-(2-pyrrolylidene)-5H-[1,2,4...)
Show SMILES c1c[nH]c(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C12H8N6S/c1-2-6-13-8(4-1)10-15-16-12-18(10)17-11(19-12)9-5-3-7-14-9/h1-7,14H
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54954
PNG
(6-cyclohexyl-3-(2-pyridinyl)-[1,2,4]triazolo[3,4-b...)
Show SMILES C1CCC(CC1)c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C14H15N5S/c1-2-6-10(7-3-1)13-18-19-12(16-17-14(19)20-13)11-8-4-5-9-15-11/h4-5,8-10H,1-3,6-7H2
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54953
PNG
(3-(2-furanyl)-6-(2-methoxy-4-nitrophenyl)-[1,2,4]t...)
Show SMILES COc1cc(ccc1-c1nn2c(nnc2s1)-c1ccco1)[N+]([O-])=O
Show InChI InChI=1S/C14H9N5O4S/c1-22-11-7-8(19(20)21)4-5-9(11)13-17-18-12(10-3-2-6-23-10)15-16-14(18)24-13/h2-7H,1H3
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54952
PNG
(6-cycloheptyl-3-(2-furanyl)-[1,2,4]triazolo[3,4-b]...)
Show SMILES C1CCCC(CC1)c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C14H16N4OS/c1-2-4-7-10(6-3-1)13-17-18-12(11-8-5-9-19-11)15-16-14(18)20-13/h5,8-10H,1-4,6-7H2
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54951
PNG
((6Z)-3-(2-furanyl)-6-(2-pyrrolylidene)-5H-[1,2,4]t...)
Show SMILES c1c[nH]c(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C11H7N5OS/c1-3-7(12-5-1)10-15-16-9(8-4-2-6-17-8)13-14-11(16)18-10/h1-6,12H
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM38325
PNG
(6-(3,4-dimethoxyphenyl)-3-(2-pyridinyl)-[1,2,4]tri...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C16H13N5O2S/c1-22-12-7-6-10(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)11-5-3-4-8-17-11/h3-9H,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair
mitogen-activated protein kinase kinase kinase 3 isoform 1


(Homo sapiens)
BDBM54950
PNG
(6-cyclohexyl-3-(2-furanyl)-[1,2,4]triazolo[3,4-b][...)
Show SMILES C1CCC(CC1)c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C13H14N4OS/c1-2-5-9(6-3-1)12-16-17-11(10-7-4-8-18-10)14-15-13(17)19-12/h4,7-9H,1-3,5-6H2
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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)


BindingDB Entry DOI: 10.7270/Q2Q81BH4
More data for this
Ligand-Target Pair