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BDBM50394845 CHEMBL2165018::US8772480, 211

SMILES: COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1

InChI Key: InChIKey=NRFWIMBKAYHJFY-UHFFFAOYSA-N

Data: 5 KI  2 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 7 hits for monomerid = 50394845   
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 delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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6n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assa...


J Med Chem 55: 5188-219 (2012)


Article DOI: 10.1021/jm300184s
BindingDB Entry DOI: 10.7270/Q23F4QSJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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7n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay


J Med Chem 55: 5188-219 (2012)


Article DOI: 10.1021/jm300184s
BindingDB Entry DOI: 10.7270/Q23F4QSJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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9n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assa...


J Med Chem 55: 5188-219 (2012)


Article DOI: 10.1021/jm300184s
BindingDB Entry DOI: 10.7270/Q23F4QSJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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US Patent
17n/an/an/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI...


US Patent US8772480 (2014)


BindingDB Entry DOI: 10.7270/Q2V123FJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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17n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assa...


J Med Chem 55: 5188-219 (2012)


Article DOI: 10.1021/jm300184s
BindingDB Entry DOI: 10.7270/Q23F4QSJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 90 mins by FRET assay


J Med Chem 55: 5188-219 (2012)


Article DOI: 10.1021/jm300184s
BindingDB Entry DOI: 10.7270/Q23F4QSJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50394845
PNG
(CHEMBL2165018 | US8772480, 211)
Show SMILES COc1ccc(Nc2ncc(CN3CCN(CC3)S(=O)(=O)N(C)C)cc2-c2nc(C)nc(N)n2)cn1
Show InChI InChI=1S/C22H30N10O3S/c1-15-26-21(29-22(23)27-15)18-11-16(12-25-20(18)28-17-5-6-19(35-4)24-13-17)14-31-7-9-32(10-8-31)36(33,34)30(2)3/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,28)(H2,23,26,27,29)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



Amgen Inc

US Patent


Assay Description
The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vit...


US Patent US8772480 (2014)


BindingDB Entry DOI: 10.7270/Q2V123FJ
More data for this
Ligand-Target Pair