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Compile Data Set for Download or QSAR

Found 243 hits of ic50 data for polymerid = 8473   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508562
PNG
(CHEMBL4541928)
Show SMILES CN1CCCC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)
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n/an/a 2n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
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n/an/a 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))
BDBM50508559
PNG
(CHEMBL4592338)
Show SMILES CN1CC[C@H](C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3scc(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C28H26N6OS/c1-17-16-36-26-4-3-18(11-22(17)26)23-12-20(13-24-27(23)31-9-8-30-24)32-25-14-29-7-5-21(25)28(35)33-19-6-10-34(2)15-19/h3-5,7-9,11-14,16,19,32H,6,10,15H2,1-2H3,(H,33,35)/t19-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082117
PNG
(CHEMBL3422677)
Show SMILES CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C23H25N5O2/c1-15(2)14-28-22-10-9-18(12-19(22)21(13-24)27-28)30-17-7-5-16(6-8-17)26-23(29)20-4-3-11-25-20/h5-10,12,15,20,25H,3-4,11,14H2,1-2H3,(H,26,29)/t20-/m0/s1
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n/an/a 4n/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))
BDBM50082114
PNG
(CHEMBL3422674)
Show SMILES CN1Cc2cc(ccc2C1=O)-n1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C29H25N5O3/c1-33-16-18-13-21(6-10-24(18)29(33)36)34-17-19(15-30)25-14-23(9-11-27(25)34)37-22-7-4-20(5-8-22)32-28(35)26-3-2-12-31-26/h4-11,13-14,17,26,31H,2-3,12,16H2,1H3,(H,32,35)/t26-/m0/s1
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n/an/a 8n/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))
BDBM50508565
PNG
(CHEMBL4439789)
Show SMILES CN1CC[C@@H](C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3scc(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C28H26N6OS/c1-17-16-36-26-4-3-18(11-22(17)26)23-12-20(13-24-27(23)31-9-8-30-24)32-25-14-29-7-5-21(25)28(35)33-19-6-10-34(2)15-19/h3-5,7-9,11-14,16,19,32H,6,10,15H2,1-2H3,(H,33,35)/t19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508542
PNG
(CHEMBL4449586)
Show SMILES CN1CCC(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
Show InChI InChI=1S/C29H30N6O2S/c1-34-13-9-20(19-34)18-32-38(36,37)28-6-4-3-5-25(28)33-23-16-24(29-26(17-23)30-11-12-31-29)22-8-7-21-10-14-35(2)27(21)15-22/h3-8,10-12,14-17,20,32-33H,9,13,18-19H2,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082116
PNG
(CHEMBL3422676)
Show SMILES Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1
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n/an/a 11n/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))
BDBM50508535
PNG
(CHEMBL4465124)
Show SMILES CC(=O)N1CCCC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C30H29N7O2/c1-19(38)37-12-3-4-22(18-37)35-30(39)24-7-9-31-17-27(24)34-23-15-25(29-26(16-23)32-10-11-33-29)21-6-5-20-8-13-36(2)28(20)14-21/h5-11,13-17,22,34H,3-4,12,18H2,1-2H3,(H,35,39)
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n/an/a 11n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508560
PNG
(CHEMBL4471955)
Show SMILES CN1CCC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C28H27N7O/c1-34-11-7-20(17-34)33-28(36)22-5-8-29-16-25(22)32-21-14-23(27-24(15-21)30-9-10-31-27)19-4-3-18-6-12-35(2)26(18)13-19/h3-6,8-10,12-16,20,32H,7,11,17H2,1-2H3,(H,33,36)
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n/an/a 15n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508526
PNG
(CHEMBL4542245)
Show SMILES CN1CCC(C1)NC(=O)c1ccncc1Nc1cc(-c2cc(F)c3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C28H26FN7O/c1-35-9-4-18(16-35)34-28(37)21-3-6-30-15-25(21)33-19-13-22(27-24(14-19)31-7-8-32-27)17-11-23(29)20-5-10-36(2)26(20)12-17/h3,5-8,10-15,18,33H,4,9,16H2,1-2H3,(H,34,37)
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n/an/a 17n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508537
PNG
(CHEMBL4461874)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C30H29N7O2/c1-19(38)37-13-7-22(8-14-37)35-30(39)24-5-9-31-18-27(24)34-23-16-25(29-26(17-23)32-10-11-33-29)21-4-3-20-6-12-36(2)28(20)15-21/h3-6,9-12,15-18,22,34H,7-8,13-14H2,1-2H3,(H,35,39)
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n/an/a 18n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082115
PNG
(CHEMBL3422675)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(Cc4ccccc4)cc(C#N)c3c2)cc1)[C@@H]1CCCN1
Show InChI InChI=1S/C27H24N4O2/c28-16-20-18-31(17-19-5-2-1-3-6-19)26-13-12-23(15-24(20)26)33-22-10-8-21(9-11-22)30-27(32)25-7-4-14-29-25/h1-3,5-6,8-13,15,18,25,29H,4,7,14,17H2,(H,30,32)/t25-/m0/s1
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n/an/a 20n/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))
BDBM50082121
PNG
(CHEMBL3421731)
Show SMILES Cn1cc(cn1)-c1cn(C)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
Show InChI InChI=1S/C24H25N5O2/c1-28-15-21(16-13-26-29(2)14-16)20-12-19(9-10-23(20)28)31-18-7-5-17(6-8-18)27-24(30)22-4-3-11-25-22/h5-10,12-15,22,25H,3-4,11H2,1-2H3,(H,27,30)/t22-/m0/s1
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n/an/a 21n/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))
BDBM50508540
PNG
(CHEMBL4470835)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2cnccc2C(=O)Nc2cncnc2)cc2nccnc12
Show InChI InChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36)
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n/an/a 22n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508564
PNG
(CHEMBL4553861)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2ccccc2S(=O)(=O)NCc2cncnc2)cc2nccnc12
Show InChI InChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3
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n/an/a 22n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082203
PNG
(CHEMBL3422651)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H26N4O2/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1
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n/an/a 23n/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))
BDBM50508543
PNG
(CHEMBL4518022)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2ccccc2S(=O)(=O)NCC2CCOCC2)cc2nccnc12
Show InChI InChI=1S/C29H29N5O3S/c1-34-13-8-21-6-7-22(16-27(21)34)24-17-23(18-26-29(24)31-12-11-30-26)33-25-4-2-3-5-28(25)38(35,36)32-19-20-9-14-37-15-10-20/h2-8,11-13,16-18,20,32-33H,9-10,14-15,19H2,1H3
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n/an/a 26n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082113
PNG
(CHEMBL3422673)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(cc(C#N)c3c2)-c2ccccc2)cc1)[C@@H]1CCCN1
Show InChI InChI=1S/C26H22N4O2/c27-16-18-17-30(20-5-2-1-3-6-20)25-13-12-22(15-23(18)25)32-21-10-8-19(9-11-21)29-26(31)24-7-4-14-28-24/h1-3,5-6,8-13,15,17,24,28H,4,7,14H2,(H,29,31)/t24-/m0/s1
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n/an/a 27n/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))
BDBM50508527
PNG
(CHEMBL4437856)
Show SMILES CN1CC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C27H25N7O/c1-33-15-20(16-33)32-27(35)21-5-7-28-14-24(21)31-19-12-22(26-23(13-19)29-8-9-30-26)18-4-3-17-6-10-34(2)25(17)11-18/h3-14,20,31H,15-16H2,1-2H3,(H,32,35)
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n/an/a 30n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM200906
PNG
(US9233946, 5)
Show SMILES CC(C)c1ccc2sc(c(C)c2c1)S(=O)(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C19H19NO4S2/c1-11(2)13-7-8-17-16(10-13)12(3)19(25-17)26(23,24)20-15-6-4-5-14(9-15)18(21)22/h4-11,20H,1-3H3,(H,21,22)
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US Patent
n/an/a 30n/an/an/an/an/an/a



Kancera AB

US Patent


Assay Description
Method A: The kinase activity of the bi-functional enzyme is readily quantified based on the production of F-2,6-P2 as described by Van Schaftingen e...


US Patent US9233946 (2016)


BindingDB Entry DOI: 10.7270/Q2V123KB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508554
PNG
(CHEMBL4459213)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2cnccc2C(=O)NCC2COCCN2)cc2nccnc12
Show InChI InChI=1S/C28H27N7O2/c1-35-10-5-18-2-3-19(12-26(18)35)23-13-20(14-24-27(23)32-8-7-31-24)34-25-16-29-6-4-22(25)28(36)33-15-21-17-37-11-9-30-21/h2-8,10,12-14,16,21,30,34H,9,11,15,17H2,1H3,(H,33,36)
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n/an/a 33n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508556
PNG
(CHEMBL4465233)
Show SMILES Cn1cc(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1
Show InChI InChI=1S/C27H22N8O/c1-34-10-6-17-3-4-18(11-25(17)34)22-12-19(13-23-26(22)30-9-8-29-23)32-24-15-28-7-5-21(24)27(36)33-20-14-31-35(2)16-20/h3-16,32H,1-2H3,(H,33,36)
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n/an/a 33n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508544
PNG
(CHEMBL4538989)
Show SMILES CN1CCC(C1)NS(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C28H28N6O2S/c1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3
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n/an/a 33n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508558
PNG
(CHEMBL4438803)
Show SMILES CN1CCC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3sc(N)nc3c2)c2nccnc2c1
Show InChI InChI=1S/C26H24N8OS/c1-34-9-5-16(14-34)32-25(35)18-4-6-28-13-22(18)31-17-11-19(24-21(12-17)29-7-8-30-24)15-2-3-23-20(10-15)33-26(27)36-23/h2-4,6-8,10-13,16,31H,5,9,14H2,1H3,(H2,27,33)(H,32,35)
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n/an/a 35n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508563
PNG
(CHEMBL4576710)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2ccccc2S(=O)(=O)N2CCOCC2)cc2nccnc12
Show InChI InChI=1S/C27H25N5O3S/c1-31-11-8-19-6-7-20(16-25(19)31)22-17-21(18-24-27(22)29-10-9-28-24)30-23-4-2-3-5-26(23)36(33,34)32-12-14-35-15-13-32/h2-11,16-18,30H,12-15H2,1H3
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n/an/a 36n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508538
PNG
(CHEMBL4472403)
Show SMILES CN1CCC(CC1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C29H29N7O/c1-35-12-7-21(8-13-35)34-29(37)23-5-9-30-18-26(23)33-22-16-24(28-25(17-22)31-10-11-32-28)20-4-3-19-6-14-36(2)27(19)15-20/h3-6,9-11,14-18,21,33H,7-8,12-13H2,1-2H3,(H,34,37)
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n/an/a 38n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508557
PNG
(CHEMBL4539068)
Show SMILES Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1
Show InChI InChI=1S/C28H25N7O2S/c1-34-12-9-20-7-8-21(13-26(20)34)23-14-22(15-25-28(23)30-11-10-29-25)33-24-5-3-4-6-27(24)38(36,37)32-17-19-16-31-35(2)18-19/h3-16,18,32-33H,17H2,1-2H3
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n/an/a 38n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508536
PNG
(CHEMBL4442954)
Show SMILES CN1CCC(CC1=O)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C29H27N7O2/c1-35-11-6-18-3-4-19(13-26(18)35)23-14-21(15-24-28(23)32-10-9-31-24)33-25-17-30-8-5-22(25)29(38)34-20-7-12-36(2)27(37)16-20/h3-6,8-11,13-15,17,20,33H,7,12,16H2,1-2H3,(H,34,38)
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n/an/a 41n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082112
PNG
(CHEMBL3422672)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(CC4CCOCC4)cc(C#N)c3c2)cc1)[C@@H]1CCCN1
Show InChI InChI=1S/C26H28N4O3/c27-15-19-17-30(16-18-9-12-32-13-10-18)25-8-7-22(14-23(19)25)33-21-5-3-20(4-6-21)29-26(31)24-2-1-11-28-24/h3-8,14,17-18,24,28H,1-2,9-13,16H2,(H,29,31)/t24-/m0/s1
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n/an/a 48n/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))
BDBM50508530
PNG
(CHEMBL4458729)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2cnccc2C(N)=O)cc2nccnc12
Show InChI InChI=1S/C23H18N6O/c1-29-9-5-14-2-3-15(10-21(14)29)18-11-16(12-19-22(18)27-8-7-26-19)28-20-13-25-6-4-17(20)23(24)30/h2-13,28H,1H3,(H2,24,30)
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n/an/a 49n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508545
PNG
(CHEMBL4591819)
Show SMILES CN1CCCC(C1)NS(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C29H30N6O2S/c1-34-14-5-6-22(19-34)33-38(36,37)28-8-4-3-7-25(28)32-23-17-24(29-26(18-23)30-12-13-31-29)21-10-9-20-11-15-35(2)27(20)16-21/h3-4,7-13,15-18,22,32-33H,5-6,14,19H2,1-2H3
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n/an/a 59n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508529
PNG
(CHEMBL4452425)
Show SMILES CN(Cc1cncnc1)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C29H25N7O2S/c1-35-12-9-21-7-8-22(13-27(21)35)24-14-23(15-26-29(24)33-11-10-32-26)34-25-5-3-4-6-28(25)39(37,38)36(2)18-20-16-30-19-31-17-20/h3-17,19,34H,18H2,1-2H3
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n/an/a 62n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PFKFB3 in human A549 cells assessed as reduction of fructose-1,6-bisphosphate formation after 4 hrs by MS/MS analysis


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))
BDBM50508555
PNG
(CHEMBL4578329)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2cnccc2C(=O)NC2CCNC(=O)C2)cc2nccnc12
Show InChI InChI=1S/C28H25N7O2/c1-35-11-6-17-2-3-18(12-25(17)35)22-13-20(14-23-27(22)32-10-9-30-23)33-24-16-29-7-5-21(24)28(37)34-19-4-8-31-26(36)15-19/h2-3,5-7,9-14,16,19,33H,4,8,15H2,1H3,(H,31,36)(H,34,37)
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n/an/a 69n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508561
PNG
(CHEMBL4448768)
Show SMILES CC(=O)N1CC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C28H25N7O2/c1-17(36)35-15-21(16-35)33-28(37)22-5-7-29-14-25(22)32-20-12-23(27-24(13-20)30-8-9-31-27)19-4-3-18-6-10-34(2)26(18)11-19/h3-14,21,32H,15-16H2,1-2H3,(H,33,37)
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n/an/a 73n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508551
PNG
(CHEMBL4439232)
Show SMILES CN1CCC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
Show InChI InChI=1S/C29H29N7O/c1-35-11-6-19(18-35)16-33-29(37)23-5-8-30-17-26(23)34-22-14-24(28-25(15-22)31-9-10-32-28)21-4-3-20-7-12-36(2)27(20)13-21/h3-5,7-10,12-15,17,19,34H,6,11,16,18H2,1-2H3,(H,33,37)
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n/an/a 74n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082123
PNG
(CHEMBL3421733)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)N(C)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C25H29N5O/c1-17(2)15-30-16-18(14-26)22-13-21(10-11-24(22)30)29(3)20-8-6-19(7-9-20)28-25(31)23-5-4-12-27-23/h6-11,13,16-17,23,27H,4-5,12,15H2,1-3H3,(H,28,31)/t23-/m0/s1
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n/an/a 75n/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))
BDBM200914
PNG
(US9233946, 13)
Show SMILES CC(C)c1ccc2oc(c(C)c2c1)S(=O)(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C19H19N5O3S/c1-11(2)13-7-8-17-16(10-13)12(3)19(27-17)28(25,26)22-15-6-4-5-14(9-15)18-20-23-24-21-18/h4-11,22H,1-3H3,(H,20,21,23,24)
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US Patent
n/an/a 80n/an/an/an/an/an/a



Kancera AB

US Patent


Assay Description
Method A: The kinase activity of the bi-functional enzyme is readily quantified based on the production of F-2,6-P2 as described by Van Schaftingen e...


US Patent US9233946 (2016)


BindingDB Entry DOI: 10.7270/Q2V123KB
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508541
PNG
(CHEMBL4471750)
Show SMILES CNC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C24H20N6O/c1-25-24(31)18-5-7-26-14-21(18)29-17-12-19(23-20(13-17)27-8-9-28-23)16-4-3-15-6-10-30(2)22(15)11-16/h3-14,29H,1-2H3,(H,25,31)
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n/an/a 83n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508548
PNG
(CHEMBL4560682)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2ccccc2S(C)(=O)=O)cc2nccnc12
Show InChI InChI=1S/C24H20N4O2S/c1-28-12-9-16-7-8-17(13-22(16)28)19-14-18(15-21-24(19)26-11-10-25-21)27-20-5-3-4-6-23(20)31(2,29)30/h3-15,27H,1-2H3
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n/an/a 85n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082200
PNG
(CHEMBL3422667)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCN4)cc3)ccc12
Show InChI InChI=1S/C21H20N4O2/c1-2-25-13-14(12-22)18-11-17(7-8-20(18)25)27-16-5-3-15(4-6-16)24-21(26)19-9-10-23-19/h3-8,11,13,19,23H,2,9-10H2,1H3,(H,24,26)/t19-/m0/s1
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n/an/a 86n/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))
BDBM50508553
PNG
(CHEMBL4467929)
Show SMILES CC(=O)N1CCOC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
Show InChI InChI=1S/C30H29N7O3/c1-19(38)37-11-12-40-23(18-37)16-34-30(39)24-5-7-31-17-27(24)35-22-14-25(29-26(15-22)32-8-9-33-29)21-4-3-20-6-10-36(2)28(20)13-21/h3-10,13-15,17,23,35H,11-12,16,18H2,1-2H3,(H,34,39)
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n/an/a 93n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508546
PNG
(CHEMBL4452310)
Show SMILES CN(C)S(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C25H23N5O2S/c1-29(2)33(31,32)24-7-5-4-6-21(24)28-19-15-20(25-22(16-19)26-11-12-27-25)18-9-8-17-10-13-30(3)23(17)14-18/h4-16,28H,1-3H3
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n/an/a 94n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508547
PNG
(CHEMBL4526513)
Show SMILES CNS(=O)(=O)c1ccccc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C24H21N5O2S/c1-25-32(30,31)23-6-4-3-5-20(23)28-18-14-19(24-21(15-18)26-10-11-27-24)17-8-7-16-9-12-29(2)22(16)13-17/h3-15,25,28H,1-2H3
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n/an/a 104n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
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n/an/a 104n/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))
BDBM50508533
PNG
(CHEMBL4582425)
Show SMILES CC(=O)N1CCC(C1)NC(=O)c1ccncc1Nc1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1
Show InChI InChI=1S/C29H27N7O2/c1-18(37)36-12-7-21(17-36)34-29(38)23-5-8-30-16-26(23)33-22-14-24(28-25(15-22)31-9-10-32-28)20-4-3-19-6-11-35(2)27(19)13-20/h3-6,8-11,13-16,21,33H,7,12,17H2,1-2H3,(H,34,38)
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n/an/a 105n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50508539
PNG
(CHEMBL4462724)
Show SMILES Cn1ccc2ccc(cc12)-c1cc(Nc2cnccc2C(=O)NCc2cncnc2)cc2nccnc12
Show InChI InChI=1S/C28H22N8O/c1-36-9-5-19-2-3-20(10-26(19)36)23-11-21(12-24-27(23)33-8-7-32-24)35-25-16-29-6-4-22(25)28(37)34-15-18-13-30-17-31-14-18/h2-14,16-17,35H,15H2,1H3,(H,34,37)
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n/an/a 106n/an/an/an/an/an/a



Selvita S.A.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-G...


Bioorg Med Chem Lett 29: 646-653 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.034
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082204
PNG
(CHEMBL3422670)
Show SMILES CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C23H23N5O3/c1-25-22(29)14-28-13-15(12-24)19-11-18(8-9-21(19)28)31-17-6-4-16(5-7-17)27-23(30)20-3-2-10-26-20/h4-9,11,13,20,26H,2-3,10,14H2,1H3,(H,25,29)(H,27,30)/t20-/m0/s1
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n/an/a 111n/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))
BDBM50082124
PNG
(CHEMBL3421734)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H26N4OS/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)30-19-7-5-18(6-8-19)27-24(29)22-4-3-11-26-22/h5-10,12,15-16,22,26H,3-4,11,14H2,1-2H3,(H,27,29)/t22-/m0/s1
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n/an/a 111n/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
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