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BDBM50082135 CHEMBL3422658

SMILES: NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1

InChI Key: InChIKey=RVTAACJVJXEMFR-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50082135   
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)
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
PDB

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PC sid
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UniChem

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Article
PubMed
n/an/a 1.48E+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)

More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

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PDB
Article
PubMed
n/an/a 104n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1


(Homo sapiens)
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
PDB

UniProtKB/SwissProt

GoogleScholar
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UniChem

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Article
PubMed
n/an/a 2.66E+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)

More data for this
Ligand-Target Pair
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
PDB

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
PDB
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Article
PubMed
n/an/a 1.26E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3)


(Homo sapiens (Human))
BDBM50082135
PNG
(CHEMBL3422658)
Show SMILES NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Show InChI InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)