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SMILES: CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1

InChI Key: InChIKey=KATQJQKVBJYYEE-UHFFFAOYSA-N

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 = 346179   
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))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
PDB
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PC sid
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n/an/a 10n/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)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
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PC cid
PC sid
UniChem
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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)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
PDB
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PC sid
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n/an/a 10n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Mus musculus (Mouse))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 11n/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)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Rattus norvegicus (Rat))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 29n/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)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Rattus norvegicus (Rat))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 254n/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)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM346179
PNG
(US10202371, Example 9)
Show SMILES CC1C(OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H21F3N8O3/c1-12-17(13-3-2-4-27-10-13)36-21(34)33(12)16-9-15(29-20(30-16)32-5-7-35-8-6-32)14-11-28-19(26)31-18(14)22(23,24)25/h2-4,9-12,17H,5-8H2,1H3,(H2,26,28,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 230n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)


BindingDB Entry DOI: 10.7270/Q2KD2123
More data for this
Ligand-Target Pair