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3 similar compounds to monomer 50082129

Compile data set for download or QSAR
Wt: 351.3
BDBM50082128
Wt: 321.3
BDBM50082130
Wt: 306.3
BDBM50082131

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50082128,50082130,50082131   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082128
PNG
(CHEMBL3422654)
Show SMILES N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
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n/an/a 575n/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))
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>1.00E+5n/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))
BDBM50082128
PNG
(CHEMBL3422654)
Show SMILES N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
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n/an/a>3.00E+4n/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
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082128
PNG
(CHEMBL3422654)
Show SMILES N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



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
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2


(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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n/an/a>1.00E+5n/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 1


(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>1.00E+5n/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 (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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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 2


(Homo sapiens (Human))
BDBM50082128
PNG
(CHEMBL3422654)
Show SMILES N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
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n/an/a 2.69E+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 (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)
PDB

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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 1


(Homo sapiens (Human))
BDBM50082128
PNG
(CHEMBL3422654)
Show SMILES N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
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n/an/a 5.11E+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