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BDBM346177 US10202371, Example 7

SMILES: CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1

InChI Key: InChIKey=KHRXQDBORJPARY-DZGCQCFKSA-N

Data: 8 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 8 hits for monomerid = 346177   
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/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
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PC cid
PC sid
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n/an/a 61n/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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
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PC sid
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n/an/a 110n/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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
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n/an/a 41n/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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 123n/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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
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n/an/a 2.70E+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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 452n/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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 430n/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))
BDBM346177
PNG
(US10202371, Example 7)
Show SMILES CC[C@H]1[C@@H](OC(=O)N1c1cc(nc(n1)N1CCOCC1)-c1cnc(N)nc1C(F)(F)F)c1nccs1
Show InChI InChI=1S/C21H21F3N8O3S/c1-2-13-15(17-26-3-8-36-17)35-20(33)32(13)14-9-12(28-19(29-14)31-4-6-34-7-5-31)11-10-27-18(25)30-16(11)21(22,23)24/h3,8-10,13,15H,2,4-7H2,1H3,(H2,25,27,30)/t13-,15+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10202371 (2019)

More data for this
Ligand-Target Pair