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BDBM118300 US8653092, 68

SMILES: COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1

InChI Key: InChIKey=PTFKBGVXOIXYQD-INIZCTEOSA-N

Data: 10 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 10 hits for monomerid = 118300   
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))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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US Patent
n/an/a 43n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The fi...


US Patent US8653092 (2014)


BindingDB Entry DOI: 10.7270/Q2M61HXZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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US Patent
n/an/a 7n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The fi...


US Patent US8653092 (2014)


BindingDB Entry DOI: 10.7270/Q2M61HXZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo as...


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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n/an/a 1.06E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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n/an/a 3.99E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human myristoylated PI3Kbeta catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser47...


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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n/an/a 2.15E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser4...


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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PubMed
n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins by Alexa Fluor647-labelled ADP tracer based ...


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Mus musculus (Mouse))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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PubMed
n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti...


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM118300
PNG
(US8653092, 68)
Show SMILES COc1ncc(cc1C(F)(F)F)N1CCc2ncnc(N[C@H]3CCN(C3)C(=O)C3CCOCC3)c2C1 |r|
Show InChI InChI=1S/C24H29F3N6O3/c1-35-22-19(24(25,26)27)10-17(11-28-22)32-7-3-20-18(13-32)21(30-14-29-20)31-16-2-6-33(12-16)23(34)15-4-8-36-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,29,30,31)/t16-/m0/s1
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Article
PubMed
n/an/a 53n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


ACS Med Chem Lett 8: 975-980 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00293
BindingDB Entry DOI: 10.7270/Q2SX6GR0
More data for this
Ligand-Target Pair