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Compile Data Set for Download or QSAR

Found 204 hits with Last Name = 'brookfield' and Initial = 'jl'   
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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124354
PNG
(CHEMBL3623439)
Show SMILES Oc1ccc(Nc2ncc(s2)-c2ccncc2-c2ccccc2Cl)cc1
Show InChI InChI=1S/C20H14ClN3OS/c21-18-4-2-1-3-15(18)17-11-22-10-9-16(17)19-12-23-20(26-19)24-13-5-7-14(25)8-6-13/h1-12,25H,(H,23,24)
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n/an/a 0.300n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50124354
PNG
(CHEMBL3623439)
Show SMILES Oc1ccc(Nc2ncc(s2)-c2ccncc2-c2ccccc2Cl)cc1
Show InChI InChI=1S/C20H14ClN3OS/c21-18-4-2-1-3-15(18)17-11-22-10-9-16(17)19-12-23-20(26-19)24-13-5-7-14(25)8-6-13/h1-12,25H,(H,23,24)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged LIMK2


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124355
PNG
(CHEMBL3623442)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1ccncc1-c1ccc(C)cc1Cl
Show InChI InChI=1S/C19H18ClN3OS/c1-11(2)18(24)23-19-22-10-17(25-19)14-6-7-21-9-15(14)13-5-4-12(3)8-16(13)20/h4-11H,1-3H3,(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50124355
PNG
(CHEMBL3623442)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1ccncc1-c1ccc(C)cc1Cl
Show InChI InChI=1S/C19H18ClN3OS/c1-11(2)18(24)23-19-22-10-17(25-19)14-6-7-21-9-15(14)13-5-4-12(3)8-16(13)20/h4-11H,1-3H3,(H,22,23,24)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged LIMK2


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124352
PNG
(CHEMBL3623441)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl
Show InChI InChI=1S/C18H16ClN3OS/c1-11(2)17(23)22-18-21-10-16(24-18)13-7-8-20-9-14(13)12-5-3-4-6-15(12)19/h3-11H,1-2H3,(H,21,22,23)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124400
PNG
(CHEMBL3623438)
Show SMILES Clc1ccccc1-c1cnccc1-c1cnc(Nc2ccccc2)s1
Show InChI InChI=1S/C20H14ClN3S/c21-18-9-5-4-8-15(18)17-12-22-11-10-16(17)19-13-23-20(25-19)24-14-6-2-1-3-7-14/h1-13H,(H,23,24)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124399
PNG
(CHEMBL3623437)
Show SMILES C[C@@H](Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl)c1ccccc1 |r|
Show InChI InChI=1/C22H18ClN3S/c1-15(16-7-3-2-4-8-16)26-22-25-14-21(27-22)18-11-12-24-13-19(18)17-9-5-6-10-20(17)23/h2-15H,1H3,(H,25,26)/t15-/s2
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n/an/a 4n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124397
PNG
(CHEMBL3623435)
Show SMILES CC(C)CNc1ncc(s1)-c1ccncc1-c1ccccc1Cl
Show InChI InChI=1S/C18H18ClN3S/c1-12(2)9-21-18-22-11-17(23-18)14-7-8-20-10-15(14)13-5-3-4-6-16(13)19/h3-8,10-12H,9H2,1-2H3,(H,21,22)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124353
PNG
(CHEMBL3623443)
Show SMILES COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N3O2S/c1-11(2)18(27)26-19-25-10-17(29-19)14-6-7-24-9-15(14)13-5-4-12(28-3)8-16(13)20(21,22)23/h4-11H,1-3H3,(H,25,26,27)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082116
PNG
(CHEMBL3422676)
Show SMILES Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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)
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124363
PNG
(CHEMBL3622874)
Show SMILES CCCNc1ncc(s1)-c1ccncc1-c1ccc(OC)cc1C(F)(F)F
Show InChI InChI=1S/C19H18F3N3OS/c1-3-7-24-18-25-11-17(27-18)14-6-8-23-10-15(14)13-5-4-12(26-2)9-16(13)19(20,21)22/h4-6,8-11H,3,7H2,1-2H3,(H,24,25)
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n/an/a 13n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(Homo sapiens (Human))
BDBM50082117
PNG
(CHEMBL3422677)
Show SMILES CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124356
PNG
(CHEMBL3622867)
Show SMILES CCCNc1ncc(s1)-c1ccncc1-c1ccccc1Cl
Show InChI InChI=1S/C17H16ClN3S/c1-2-8-20-17-21-11-16(22-17)13-7-9-19-10-14(13)12-5-3-4-6-15(12)18/h3-7,9-11H,2,8H2,1H3,(H,20,21)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124351
PNG
(CHEMBL3623440)
Show SMILES CC(=O)Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl
Show InChI InChI=1S/C16H12ClN3OS/c1-10(21)20-16-19-9-15(22-16)12-6-7-18-8-13(12)11-4-2-3-5-14(11)17/h2-9H,1H3,(H,19,20,21)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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
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 |r|
Show InChI InChI=1/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-/s2
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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 2


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082113
PNG
(CHEMBL3422673)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(cc(C#N)c3c2)-c2ccccc2)cc1)[C@@H]1CCCN1 |r|
Show InChI InChI=1/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-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124362
PNG
(CHEMBL3622873)
Show SMILES CCCNc1ncc(s1)-c1ccncc1-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H16F3N3S/c1-2-8-23-17-24-11-16(25-17)13-7-9-22-10-14(13)12-5-3-4-6-15(12)18(19,20)21/h3-7,9-11H,2,8H2,1H3,(H,23,24)
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n/an/a 37n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124398
PNG
(CHEMBL3623436)
Show SMILES C[C@H](Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl)c1ccccc1 |r|
Show InChI InChI=1/C22H18ClN3S/c1-15(16-7-3-2-4-8-16)26-22-25-14-21(27-22)18-11-12-24-13-19(18)17-9-5-6-10-20(17)23/h2-15H,1H3,(H,25,26)/t15-/s2
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50124353
PNG
(CHEMBL3623443)
Show SMILES COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H18F3N3O2S/c1-11(2)18(27)26-19-25-10-17(29-19)14-6-7-24-9-15(14)13-5-4-12(28-3)8-16(13)20(21,22)23/h4-11H,1-3H3,(H,25,26,27)
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n/an/a 48n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged LIMK2


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082123
PNG
(CHEMBL3421733)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)N(C)c1ccc(NC(=O)[C@@H]2CCCN2)cc1 |r|
Show InChI InChI=1/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-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124360
PNG
(CHEMBL3622871)
Show SMILES CCCNc1ncc(s1)-c1ccncc1-c1ccccc1C
Show InChI InChI=1S/C18H19N3S/c1-3-9-20-18-21-12-17(22-18)15-8-10-19-11-16(15)14-7-5-4-6-13(14)2/h4-8,10-12H,3,9H2,1-2H3,(H,20,21)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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))
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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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 2


(Homo sapiens (Human))
BDBM50082114
PNG
(CHEMBL3422674)
Show SMILES CN1Cc2cc(ccc2C1=O)-n1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082124
PNG
(CHEMBL3421734)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082204
PNG
(CHEMBL3422670)
Show SMILES CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082196
PNG
(CHEMBL3422664)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/C22H22N4O2/c1-2-26-14-15(13-23)19-12-18(9-10-21(19)26)28-17-7-5-16(6-8-17)25-22(27)20-4-3-11-24-20/h5-10,12,14,20,24H,2-4,11H2,1H3,(H,25,27)/t20-/s2
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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))
BDBM50082120
PNG
(CHEMBL3422680)
Show SMILES Cn1cc(cn1)-c1c[nH]c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12 |r|
Show InChI InChI=1/C23H23N5O2/c1-28-14-15(12-26-28)20-13-25-21-9-8-18(11-19(20)21)30-17-6-4-16(5-7-17)27-23(29)22-3-2-10-24-22/h4-9,11-14,22,24-25H,2-3,10H2,1H3,(H,27,29)/t22-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124396
PNG
(CHEMBL3623434)
Show SMILES CCNc1ncc(s1)-c1ccncc1-c1ccccc1Cl
Show InChI InChI=1S/C16H14ClN3S/c1-2-19-16-20-10-15(21-16)12-7-8-18-9-13(12)11-5-3-4-6-14(11)17/h3-10H,2H2,1H3,(H,19,20)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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 2


(Homo sapiens (Human))
BDBM50082123
PNG
(CHEMBL3421733)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)N(C)c1ccc(NC(=O)[C@@H]2CCCN2)cc1 |r|
Show InChI InChI=1/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-/s2
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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 2


(Homo sapiens (Human))
BDBM50082116
PNG
(CHEMBL3422676)
Show SMILES Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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))
BDBM50082134
PNG
(CHEMBL3422657)
Show SMILES CC(C)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Show InChI InChI=1S/C21H23N5O2/c1-13(2)12-26-19-8-7-16(9-17(19)18(10-22)21(26)24)28-15-5-3-14(4-6-15)25-20(27)11-23/h3-9,13H,11-12,23-24H2,1-2H3,(H,25,27)
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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 2


(Homo sapiens (Human))
BDBM50082115
PNG
(CHEMBL3422675)
Show SMILES O=C(Nc1ccc(Oc2ccc3n(Cc4ccccc4)cc(C#N)c3c2)cc1)[C@@H]1CCCN1 |r|
Show InChI InChI=1/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-/s2
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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 2


(Homo sapiens (Human))
BDBM50082124
PNG
(CHEMBL3421734)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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 1


(Homo sapiens (Human))
BDBM50082118
PNG
(CHEMBL3422678)
Show SMILES Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082126
PNG
(CHEMBL3421736)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/C25H28N4O/c1-17(2)15-29-16-20(14-26)22-13-19(7-10-24(22)29)12-18-5-8-21(9-6-18)28-25(30)23-4-3-11-27-23/h5-10,13,16-17,23,27H,3-4,11-12,15H2,1-2H3,(H,28,30)/t23-/s2
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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))
BDBM50082205
PNG
(CHEMBL3422671)
Show SMILES CN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/C24H27N5O2/c1-28(2)12-13-29-16-17(15-25)21-14-20(9-10-23(21)29)31-19-7-5-18(6-8-19)27-24(30)22-4-3-11-26-22/h5-10,14,16,22,26H,3-4,11-13H2,1-2H3,(H,27,30)/t22-/s2
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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
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50124364
PNG
(CHEMBL3622875)
Show SMILES Nc1ncc(s1)-c1ccncc1-c1ccccc1Cl
Show InChI InChI=1S/C14H10ClN3S/c15-12-4-2-1-3-9(12)11-7-17-6-5-10(11)13-8-18-14(16)19-13/h1-8H,(H2,16,18)
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Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


BindingDB Entry DOI: 10.7270/Q27P917N
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 |r|
Show InChI InChI=1/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-/s2
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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
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50082117
PNG
(CHEMBL3422677)
Show SMILES CC(C)Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12 |r|
Show InChI InChI=1/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-/s2
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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
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 |r|
Show InChI InChI=1/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-/s2
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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
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