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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = '6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)' and Ligand = 'BDBM50082117'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 297n/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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.54E+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