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BDBM50082123 CHEMBL3421733

SMILES: CC(C)Cn1cc(C#N)c2cc(ccc12)N(C)c1ccc(NC(=O)[C@@H]2CCCN2)cc1

InChI Key: InChIKey=UCZWHTSRFTVJRI-QHCPKHFHSA-N

Data: 5 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50082123   
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)
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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PubMed
n/an/a 141n/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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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Article
PubMed
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 1


(Homo sapiens)
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
PDB

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PubMed
n/an/a 5.00E+3n/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))
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
PDB

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PubMed
n/an/a 1.37E+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))
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

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