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BDBM50082202 CHEMBL3422669

SMILES: CCn1cc(C#N)c2cc(Oc3ccc(cc3)N(C)C(=O)[C@@H]3CCC(=O)N3)ccc12

InChI Key: InChIKey=UUCVHXXJITYQAQ-FQEVSTJZSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50082202   
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)
BDBM50082202
PNG
(CHEMBL3422669)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(cc3)N(C)C(=O)[C@@H]3CCC(=O)N3)ccc12
Show InChI InChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1
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PubMed
n/an/a>2.37E+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)
BDBM50082202
PNG
(CHEMBL3422669)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(cc3)N(C)C(=O)[C@@H]3CCC(=O)N3)ccc12
Show InChI InChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1
PDB

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UniChem

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PubMed
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 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082202
PNG
(CHEMBL3422669)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(cc3)N(C)C(=O)[C@@H]3CCC(=O)N3)ccc12
Show InChI InChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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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 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))
BDBM50082202
PNG
(CHEMBL3422669)
Show SMILES CCn1cc(C#N)c2cc(Oc3ccc(cc3)N(C)C(=O)[C@@H]3CCC(=O)N3)ccc12
Show InChI InChI=1S/C23H22N4O3/c1-3-27-14-15(13-24)19-12-18(8-10-21(19)27)30-17-6-4-16(5-7-17)26(2)23(29)20-9-11-22(28)25-20/h4-8,10,12,14,20H,3,9,11H2,1-2H3,(H,25,28)/t20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 531n/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