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2 similar compounds to monomer 50082124

Wt: 450.5
BDBM50082125
Wt: 401.5
BDBM50082122

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50082125,50082122   
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 2


(Homo sapiens)
BDBM50082122
PNG
(CHEMBL3421732)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H27N5O/c1-16(2)14-29-15-17(13-25)21-12-20(9-10-23(21)29)27-18-5-7-19(8-6-18)28-24(30)22-4-3-11-26-22/h5-10,12,15-16,22,26-27H,3-4,11,14H2,1-2H3,(H,28,30)/t22-/m0/s1
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n/an/a 6.15E+3n/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)
BDBM50082125
PNG
(CHEMBL3421735)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C24H26N4O3S/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)32(30,31)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>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 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082122
PNG
(CHEMBL3421732)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H27N5O/c1-16(2)14-29-15-17(13-25)21-12-20(9-10-23(21)29)27-18-5-7-19(8-6-18)28-24(30)22-4-3-11-26-22/h5-10,12,15-16,22,26-27H,3-4,11,14H2,1-2H3,(H,28,30)/t22-/m0/s1
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n/an/a 1.57E+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))
BDBM50082125
PNG
(CHEMBL3421735)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C24H26N4O3S/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)32(30,31)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 3.77E+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 1


(Homo sapiens)
BDBM50082125
PNG
(CHEMBL3421735)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C24H26N4O3S/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)32(30,31)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 321n/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))
BDBM50082122
PNG
(CHEMBL3421732)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H27N5O/c1-16(2)14-29-15-17(13-25)21-12-20(9-10-23(21)29)27-18-5-7-19(8-6-18)28-24(30)22-4-3-11-26-22/h5-10,12,15-16,22,26-27H,3-4,11,14H2,1-2H3,(H,28,30)/t22-/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
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082125
PNG
(CHEMBL3421735)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C24H26N4O3S/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)32(30,31)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 2.47E+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
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082122
PNG
(CHEMBL3421732)
Show SMILES CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc12
Show InChI InChI=1S/C24H27N5O/c1-16(2)14-29-15-17(13-25)21-12-20(9-10-23(21)29)27-18-5-7-19(8-6-18)28-24(30)22-4-3-11-26-22/h5-10,12,15-16,22,26-27H,3-4,11,14H2,1-2H3,(H,28,30)/t22-/m0/s1
PDB

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PubMed
n/an/a 3.66E+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))
BDBM50082125
PNG
(CHEMBL3421735)
Show SMILES CC(C)Cn1cc(C#N)c2cc(ccc12)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cc1
Show InChI InChI=1S/C24H26N4O3S/c1-16(2)14-28-15-17(13-25)21-12-20(9-10-23(21)28)32(30,31)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
PDB

UniProtKB/SwissProt

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Article
PubMed
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