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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 302.2
BDBM61867
Wt: 270.2
BDBM50209568
Purchase
Wt: 336.1
BDBM50445943
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Wt: 260.2
BDBM50445946
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Wt: 210.2
BDBM50445948
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Wt: 309.3
BDBM50445928
Wt: 337.3
BDBM50445936
Wt: 329.7
BDBM50445938
Wt: 272.3
BDBM50445947
Wt: 323.1
BDBM50445940
Wt: 334.3
BDBM50082138
Wt: 321.3
BDBM50082130
Wt: 306.3
BDBM50082131
Wt: 335.3
BDBM50082132
Wt: 306.3
BDBM50082137
Displayed 1 to 15 (of 106 total )  |  Next  |  Last  >>

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
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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1.29E+3n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Competitive inhibition of PFKFB3 (unknown origin) using fructose 6-phosphate as substrate


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445946
PNG
(CHEMBL3105836)
Show SMILES O=C(\C=C\c1ccc2ccccc2n1)c1ccncc1
Show InChI InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H/b8-7+
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n/an/a 207n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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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: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082138
PNG
(CHEMBL3422661)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C19H18N4O2/c1-2-23-12-13(10-20)17-9-16(7-8-18(17)23)25-15-5-3-14(4-6-15)22-19(24)11-21/h3-9,12H,2,11,21H2,1H3,(H,22,24)
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n/an/a 562n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a 670n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 (unknown origin)


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082132
PNG
(CHEMBL3422653)
Show SMILES Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C18H17N5O2/c1-23-16-7-6-13(8-14(16)15(9-19)18(23)21)25-12-4-2-11(3-5-12)22-17(24)10-20/h2-8H,10,20-21H2,1H3,(H,22,24)
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n/an/a 815n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a 900n/an/an/an/a7.325



Universidad de Santiago



Assay Description
The reactions were done in a volume of 2 mL and constantly stirred using a magnetic stir bar at room temperature (23 C). Reactions with the crude, a...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082137
PNG
(CHEMBL3422660)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1
Show InChI InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)
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n/an/a 2.01E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082130
PNG
(CHEMBL3422656)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C17H15N5O2/c18-8-14-13-7-12(5-6-15(13)22-17(14)20)24-11-3-1-10(2-4-11)21-16(23)9-19/h1-7,22H,9,19-20H2,(H,21,23)
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n/an/a 2.32E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/a 2.97E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 (unknown origin)


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a 6.60E+3n/an/an/an/an/an/a



AmorePacific Corporation

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as decrease of superoxide generation


Bioorg Med Chem Lett 18: 5006-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.016
BindingDB Entry DOI: 10.7270/Q2QF8SQK
More data for this
Ligand-Target Pair
Tyrosinase


(Mus musculus (Mouse))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a 1.12E+4n/an/an/an/an/an/a



AmorePacific Corporation

Curated by ChEMBL


Assay Description
Inhibition of tyrosinase in mouse Melan-a cells by ELISA


Bioorg Med Chem Lett 20: 1162-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.021
BindingDB Entry DOI: 10.7270/Q2M045JZ
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082138
PNG
(CHEMBL3422661)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C19H18N4O2/c1-2-23-12-13(10-20)17-9-16(7-8-18(17)23)25-15-5-3-14(4-6-15)22-19(24)11-21/h3-9,12H,2,11,21H2,1H3,(H,22,24)
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n/an/a 1.84E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/a 1.88E+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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2J67FCM
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens)
BDBM50082132
PNG
(CHEMBL3422653)
Show SMILES Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C18H17N5O2/c1-23-16-7-6-13(8-14(16)15(9-19)18(23)21)25-12-4-2-11(3-5-12)22-17(24)10-20/h2-8H,10,20-21H2,1H3,(H,22,24)
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n/an/a 2.11E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens)
BDBM50082138
PNG
(CHEMBL3422661)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C19H18N4O2/c1-2-23-12-13(10-20)17-9-16(7-8-18(17)23)25-15-5-3-14(4-6-15)22-19(24)11-21/h3-9,12H,2,11,21H2,1H3,(H,22,24)
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n/an/a 2.28E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445948
PNG
(CHEMBL3105848)
Show SMILES O=C(\C=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+
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n/an/a 2.29E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 (unknown origin)


Bioorg Med Chem Lett 24: 4915-25 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.041
BindingDB Entry DOI: 10.7270/Q25Q4XV9
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082131
PNG
(CHEMBL3422655)
Show SMILES CC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C17H14N4O2/c1-10(22)20-11-2-4-12(5-3-11)23-13-6-7-16-14(8-13)15(9-18)17(19)21-16/h2-8,21H,19H2,1H3,(H,20,22)
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n/an/a 2.40E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445948
PNG
(CHEMBL3105848)
Show SMILES O=C(\C=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+
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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 (unknown origin)


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445938
PNG
(CHEMBL3105844)
Show SMILES CC(=O)c1nnn(c1C)-c1cnn(-c2ccccc2)c(=O)c1Cl
Show InChI InChI=1S/C15H12ClN5O2/c1-9-14(10(2)22)18-19-20(9)12-8-17-21(15(23)13(12)16)11-6-4-3-5-7-11/h3-8H,1-2H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30...


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082132
PNG
(CHEMBL3422653)
Show SMILES Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C18H17N5O2/c1-23-16-7-6-13(8-14(16)15(9-19)18(23)21)25-12-4-2-11(3-5-12)22-17(24)10-20/h2-8H,10,20-21H2,1H3,(H,22,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082138
PNG
(CHEMBL3422661)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C19H18N4O2/c1-2-23-12-13(10-20)17-9-16(7-8-18(17)23)25-15-5-3-14(4-6-15)22-19(24)11-21/h3-9,12H,2,11,21H2,1H3,(H,22,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082137
PNG
(CHEMBL3422660)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1
Show InChI InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)
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n/an/a 3.76E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082132
PNG
(CHEMBL3422653)
Show SMILES Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C18H17N5O2/c1-23-16-7-6-13(8-14(16)15(9-19)18(23)21)25-12-4-2-11(3-5-12)22-17(24)10-20/h2-8H,10,20-21H2,1H3,(H,22,24)
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n/an/a 3.82E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/a 5.37E+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: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens)
BDBM50082130
PNG
(CHEMBL3422656)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C17H15N5O2/c18-8-14-13-7-12(5-6-15(13)22-17(14)20)24-11-3-1-10(2-4-11)21-16(23)9-19/h1-7,22H,9,19-20H2,(H,21,23)
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n/an/a 5.38E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens)
BDBM50082137
PNG
(CHEMBL3422660)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1
Show InChI InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)
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n/an/a 6.32E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
TCRAV4S1


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2WQ02FK
More data for this
Ligand-Target Pair
serum albumin precursor


(Bos taurus)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2RX99Q9
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens)
BDBM50082131
PNG
(CHEMBL3422655)
Show SMILES CC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C17H14N4O2/c1-10(22)20-11-2-4-12(5-3-11)23-13-6-7-16-14(8-13)15(9-18)17(19)21-16/h2-8,21H,19H2,1H3,(H,20,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082131
PNG
(CHEMBL3422655)
Show SMILES CC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C17H14N4O2/c1-10(22)20-11-2-4-12(5-3-11)23-13-6-7-16-14(8-13)15(9-18)17(19)21-16/h2-8,21H,19H2,1H3,(H,20,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445948
PNG
(CHEMBL3105848)
Show SMILES O=C(\C=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082130
PNG
(CHEMBL3422656)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C17H15N5O2/c18-8-14-13-7-12(5-6-15(13)22-17(14)20)24-11-3-1-10(2-4-11)21-16(23)9-19/h1-7,22H,9,19-20H2,(H,21,23)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PFKFB1 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay


J Med Chem 58: 3611-25 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00352
BindingDB Entry DOI: 10.7270/Q2571DQB
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/a 1.09E+5n/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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2DF6PNW
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a>1.50E+5n/an/an/an/a8.0n/a



Universidad de Santiago



Assay Description
Approximately 2 g of either COX-1 or COX-2 was added to buffer containing 100 M AA, 0.1 M Tris-HCl buffer (pH 8.0), 5 mM EDTA, 2 mM phenol, and 1 ...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/a>1.50E+5n/an/an/an/an/an/a



Moffitt Cancer Center and Research Institute



Assay Description
The inhibitory against activated CDK2-cyclin A2 complex was determined by using the ADP Quest fluorescence assay from (DiscoveRX, Fremont, CA)


Chembiochem 13: 2128-36 (2012)


Article DOI: 10.1002/cbic.201200316
BindingDB Entry DOI: 10.7270/Q2154FN2
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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Universidad de Santiago



Assay Description
Approximately 2 g of either COX-1 or COX-2 was added to buffer containing 100 M AA, 0.1 M Tris-HCl buffer (pH 8.0), 5 mM EDTA, 2 mM phenol, and 1 ...


Chem Biol Drug Des 86: 114-21 (2015)


Article DOI: 10.1111/cbdd.12469
BindingDB Entry DOI: 10.7270/Q2PZ57JF
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445936
PNG
(CHEMBL3105846)
Show SMILES CC(C)c1c(cnn(-c2ccccc2)c1=O)-n1nnc(C(C)=O)c1C
Show InChI InChI=1S/C18H19N5O2/c1-11(2)16-15(22-12(3)17(13(4)24)20-21-22)10-19-23(18(16)25)14-8-6-5-7-9-14/h5-11H,1-4H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30...


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50209568
PNG
(4',7,8-trihydroxyisoflavone | 7,8,4'-trihydroxyiso...)
Show SMILES Oc1ccc(cc1)-c1coc2c(O)c(O)ccc2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
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n/an/a>1.00E+6n/an/an/an/an/an/a



AmorePacific Corporation

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase (unknown origin) assessed as decrease of uric acid generation


Bioorg Med Chem Lett 18: 5006-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.016
BindingDB Entry DOI: 10.7270/Q2QF8SQK
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445940
PNG
(CHEMBL3105842)
Show SMILES NC(=O)CNc1cnn(-c2ccccc2)c(=O)c1Br
Show InChI InChI=1S/C12H11BrN4O2/c13-11-9(15-7-10(14)18)6-16-17(12(11)19)8-4-2-1-3-5-8/h1-6,15H,7H2,(H2,14,18)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30...


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445947
PNG
(CHEMBL3105837)
Show SMILES O=C(c1cc2c(ccc3ccccc23)[nH]1)c1ccncc1
Show InChI InChI=1S/C18H12N2O/c21-18(13-7-9-19-10-8-13)17-11-15-14-4-2-1-3-12(14)5-6-16(15)20-17/h1-11,20H
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 (unknown origin)


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445946
PNG
(CHEMBL3105836)
Show SMILES O=C(\C=C\c1ccc2ccccc2n1)c1ccncc1
Show InChI InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H/b8-7+
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30...


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445943
PNG
(CHEMBL1463854)
Show SMILES Brc1c(cnn(-c2ccccc2)c1=O)N1CCOCC1
Show InChI InChI=1S/C14H14BrN3O2/c15-13-12(17-6-8-20-9-7-17)10-16-18(14(13)19)11-4-2-1-3-5-11/h1-5,10H,6-9H2
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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30...


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50445928
PNG
(CHEMBL3105831)
Show SMILES CC(=O)c1nnn(c1C)-c1cnn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C16H15N5O2/c1-11-16(12(2)22)18-19-21(11)14-8-15(23)20(17-9-14)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
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PubMed
n/an/a>1.00E+7n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PFKFB3 expressed in Escherichia coli BL21(DE3) using fructose 6-phosphate as substrate preincubated for 30...


Bioorg Med Chem 22: 1029-39 (2014)


Article DOI: 10.1016/j.bmc.2013.12.041
BindingDB Entry DOI: 10.7270/Q2TB18C4
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/an/an/a 4.34E+4n/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, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2J101NV
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/an/an/a 8.10E+4n/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, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q29G5K8R
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/an/an/a 5.96E+4n/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, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J25
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM61867
PNG
(2-(4-hydroxyphenyl)-5,6,7,8-tetrakis(oxidanyl)chro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1
Show InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H
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n/an/an/an/a 7.19E+4n/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, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2J38R0R
More data for this
Ligand-Target Pair