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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 428.5
BDBM295071

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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 gamma isoform


(Homo sapiens (Human))
BDBM295071
PNG
((R)-5-(2-methyl-5-((3- methylmorpholino)sulfon- yl...)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccc(C)c(c1)-c1cnc(N)c(c1)-c1cc(C)no1 |r|
Show InChI InChI=1S/C21H24N4O4S/c1-13-4-5-17(30(26,27)25-6-7-28-12-15(25)3)10-18(13)16-9-19(21(22)23-11-16)20-8-14(2)24-29-20/h4-5,8-11,15H,6-7,12H2,1-3H3,(H2,22,23)/t15-/m1/s1
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PC sid
UniChem
US Patent
n/an/a 150n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
The TR-FRET Adapta Universal Kinase Assay Kit was purchased from Invitrogen Corporation (Carlsbad, Calif., USA) (Cat. No. PV5099). The kit contains t...


US Patent US10112926 (2018)


BindingDB Entry DOI: 10.7270/Q22R3TQ9
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM295071
PNG
((R)-5-(2-methyl-5-((3- methylmorpholino)sulfon- yl...)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccc(C)c(c1)-c1cnc(N)c(c1)-c1cc(C)no1 |r|
Show InChI InChI=1S/C21H24N4O4S/c1-13-4-5-17(30(26,27)25-6-7-28-12-15(25)3)10-18(13)16-9-19(21(22)23-11-16)20-8-14(2)24-29-20/h4-5,8-11,15H,6-7,12H2,1-3H3,(H2,22,23)/t15-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 700n/an/an/an/a7.525



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 US10112926 (2018)


BindingDB Entry DOI: 10.7270/Q22R3TQ9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM295071
PNG
((R)-5-(2-methyl-5-((3- methylmorpholino)sulfon- yl...)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccc(C)c(c1)-c1cnc(N)c(c1)-c1cc(C)no1 |r|
Show InChI InChI=1S/C21H24N4O4S/c1-13-4-5-17(30(26,27)25-6-7-28-12-15(25)3)10-18(13)16-9-19(21(22)23-11-16)20-8-14(2)24-29-20/h4-5,8-11,15H,6-7,12H2,1-3H3,(H2,22,23)/t15-/m1/s1
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n/an/a 1.10E+3n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
The TR-FRET Adapta Universal Kinase Assay Kit was purchased from Invitrogen Corporation (Carlsbad, Calif., USA) (Cat. No. PV5099). The kit contains t...


US Patent US10112926 (2018)


BindingDB Entry DOI: 10.7270/Q22R3TQ9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM295071
PNG
((R)-5-(2-methyl-5-((3- methylmorpholino)sulfon- yl...)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccc(C)c(c1)-c1cnc(N)c(c1)-c1cc(C)no1 |r|
Show InChI InChI=1S/C21H24N4O4S/c1-13-4-5-17(30(26,27)25-6-7-28-12-15(25)3)10-18(13)16-9-19(21(22)23-11-16)20-8-14(2)24-29-20/h4-5,8-11,15H,6-7,12H2,1-3H3,(H2,22,23)/t15-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.50E+3n/an/an/an/a7.525



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 US10112926 (2018)


BindingDB Entry DOI: 10.7270/Q22R3TQ9
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM295071
PNG
((R)-5-(2-methyl-5-((3- methylmorpholino)sulfon- yl...)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccc(C)c(c1)-c1cnc(N)c(c1)-c1cc(C)no1 |r|
Show InChI InChI=1S/C21H24N4O4S/c1-13-4-5-17(30(26,27)25-6-7-28-12-15(25)3)10-18(13)16-9-19(21(22)23-11-16)20-8-14(2)24-29-20/h4-5,8-11,15H,6-7,12H2,1-3H3,(H2,22,23)/t15-/m1/s1
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 4.90E+3n/an/an/an/a7.525



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 US10112926 (2018)


BindingDB Entry DOI: 10.7270/Q22R3TQ9
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM295071
PNG
((R)-5-(2-methyl-5-((3- methylmorpholino)sulfon- yl...)
Show SMILES C[C@@H]1COCCN1S(=O)(=O)c1ccc(C)c(c1)-c1cnc(N)c(c1)-c1cc(C)no1 |r|
Show InChI InChI=1S/C21H24N4O4S/c1-13-4-5-17(30(26,27)25-6-7-28-12-15(25)3)10-18(13)16-9-19(21(22)23-11-16)20-8-14(2)24-29-20/h4-5,8-11,15H,6-7,12H2,1-3H3,(H2,22,23)/t15-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/a7.525



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 US10112926 (2018)


BindingDB Entry DOI: 10.7270/Q22R3TQ9
More data for this
Ligand-Target Pair