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BDBM50380377 CHEMBL2017977::WO2007/084786, Compound 85

SMILES: Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F

InChI Key: InChIKey=FLZJMDDNGUIYDW-UHFFFAOYSA-N

Data: 9 IC50

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 9 hits for monomerid = 50380377   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
PDB
MMDB

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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using 1-alpha-phosphotidylinositol as substrate by ATP depletion assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
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PC cid
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n/an/a 16n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Swit...


US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
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n/an/a 15n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Swit...


US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
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n/an/a 24n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Mus musculus (Mouse))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 139n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin Elmer) is a non-radioactive bead-based proximity assay technology to st...


US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
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n/an/a 2.35E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
TR-FRET assays for protein kinases uses a long-lifetime lanthanide Terbium or Europium chelates as the donor species which overcome interference by c...


US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Rattus norvegicus (Rat))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 127n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin Elmer) is a non-radioactive bead-based proximity assay technology to st...


US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Rattus norvegicus (Rat))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 156n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
AlphaScreen (Amplified Luminescent Proximity Homogeneous Assay, ALPHA, Perkin Elmer) is a non-radioactive bead-based proximity assay technology to st...


US Patent US10202371 (2019)

More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50380377
PNG
(CHEMBL2017977 | WO2007/084786, Compound 85)
Show SMILES Nc1ncc(-c2cc(nc(n2)N2CCOCC2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)14-11(10-22-15(21)25-14)12-9-13(26-1-5-28-6-2-26)24-16(23-12)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22,25)
PDB
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UniProtKB/SwissProt

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PC sid
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US Patent
n/an/a 315n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair