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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50000030   
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 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239399
PNG
(CHEMBL4069027)
Show SMILES C[C@@H](c1nc2cccc(C)c2c(=O)n1-c1ccccc1C)n1cnc2c(N)ncnc12 |r,wD:1.0,(30.32,-29.41,;28.97,-30.16,;27.65,-29.37,;26.31,-30.11,;24.99,-29.33,;23.66,-30.09,;22.33,-29.3,;22.34,-27.77,;23.68,-27,;23.69,-25.46,;25.02,-27.79,;26.35,-27.03,;26.38,-25.49,;27.68,-27.83,;29.02,-27.08,;30.34,-27.88,;31.69,-27.13,;31.71,-25.59,;30.38,-24.79,;29.04,-25.55,;27.72,-24.76,;28.95,-31.7,;30.19,-32.63,;29.69,-34.09,;28.14,-34.06,;27.1,-35.18,;27.55,-36.65,;25.61,-34.84,;25.15,-33.36,;26.21,-32.24,;27.7,-32.59,)|
Show InChI InChI=1S/C23H21N7O/c1-13-7-4-5-10-17(13)30-21(28-16-9-6-8-14(2)18(16)23(30)31)15(3)29-12-27-19-20(24)25-11-26-22(19)29/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1
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1.58n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using P...


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239399
PNG
(CHEMBL4069027)
Show SMILES C[C@@H](c1nc2cccc(C)c2c(=O)n1-c1ccccc1C)n1cnc2c(N)ncnc12 |r,wD:1.0,(30.32,-29.41,;28.97,-30.16,;27.65,-29.37,;26.31,-30.11,;24.99,-29.33,;23.66,-30.09,;22.33,-29.3,;22.34,-27.77,;23.68,-27,;23.69,-25.46,;25.02,-27.79,;26.35,-27.03,;26.38,-25.49,;27.68,-27.83,;29.02,-27.08,;30.34,-27.88,;31.69,-27.13,;31.71,-25.59,;30.38,-24.79,;29.04,-25.55,;27.72,-24.76,;28.95,-31.7,;30.19,-32.63,;29.69,-34.09,;28.14,-34.06,;27.1,-35.18,;27.55,-36.65,;25.61,-34.84,;25.15,-33.36,;26.21,-32.24,;27.7,-32.59,)|
Show InChI InChI=1S/C23H21N7O/c1-13-7-4-5-10-17(13)30-21(28-16-9-6-8-14(2)18(16)23(30)31)15(3)29-12-27-19-20(24)25-11-26-22(19)29/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1
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3.16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using P...


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50323726
PNG
(2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tol...)
Show SMILES Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O |(5.33,-1.02,;5.32,.52,;6.65,1.29,;6.64,2.84,;5.29,3.6,;3.97,2.82,;3.98,1.28,;2.65,.51,;2.67,-1.03,;4.01,-1.8,;4.01,-3.34,;2.77,-4.26,;3.24,-5.72,;4.78,-5.71,;5.82,-6.85,;5.34,-8.31,;7.31,-6.53,;7.78,-5.06,;6.75,-3.93,;5.26,-4.25,;1.33,-1.82,;-.01,-1.04,;-1.35,-1.83,;-2.67,-1.05,;-2.67,.49,;-1.35,1.26,;-1.35,2.8,;-.01,.5,;1.31,1.27,;1.31,2.81,)|
Show InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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12.6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using P...


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239400
PNG
(CHEMBL4080605)
Show SMILES C[C@H](c1nc2cccc(C)c2c(=O)n1-c1ccccc1C)n1cnc2c(N)ncnc12 |r,wU:1.0,(62.07,-11.74,;60.73,-12.49,;59.4,-11.7,;58.06,-12.44,;56.74,-11.66,;55.41,-12.42,;54.08,-11.63,;54.09,-10.09,;55.43,-9.33,;55.44,-7.79,;56.77,-10.12,;58.1,-9.36,;58.13,-7.82,;59.43,-10.16,;60.77,-9.41,;62.09,-10.21,;63.44,-9.46,;63.46,-7.92,;62.13,-7.12,;60.79,-7.88,;59.47,-7.09,;60.7,-14.03,;61.94,-14.96,;61.44,-16.42,;59.89,-16.39,;58.85,-17.51,;59.3,-18.98,;57.36,-17.17,;56.9,-15.69,;57.96,-14.57,;59.45,-14.92,)|
Show InChI InChI=1S/C23H21N7O/c1-13-7-4-5-10-17(13)30-21(28-16-9-6-8-14(2)18(16)23(30)31)15(3)29-12-27-19-20(24)25-11-26-22(19)29/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m1/s1
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12.6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using P...


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50323726
PNG
(2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tol...)
Show SMILES Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O |(5.33,-1.02,;5.32,.52,;6.65,1.29,;6.64,2.84,;5.29,3.6,;3.97,2.82,;3.98,1.28,;2.65,.51,;2.67,-1.03,;4.01,-1.8,;4.01,-3.34,;2.77,-4.26,;3.24,-5.72,;4.78,-5.71,;5.82,-6.85,;5.34,-8.31,;7.31,-6.53,;7.78,-5.06,;6.75,-3.93,;5.26,-4.25,;1.33,-1.82,;-.01,-1.04,;-1.35,-1.83,;-2.67,-1.05,;-2.67,.49,;-1.35,1.26,;-1.35,2.8,;-.01,.5,;1.31,1.27,;1.31,2.81,)|
Show InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of [3H](S)-sulpiride binding in striatal homogenates of rat brain


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239402
PNG
(CHEMBL4090825)
Show SMILES Cc1cccc2nc(Cn3cnc4c(N)ncnc34)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C21H17N7O/c1-13-6-5-9-15-17(13)21(29)28(14-7-3-2-4-8-14)16(26-15)10-27-12-25-18-19(22)23-11-24-20(18)27/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of 0.1 nM of [125I]- (S)-N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-iodo-2-methoxy-benzamide binding in striatal homogenates of rat brain


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239400
PNG
(CHEMBL4080605)
Show SMILES C[C@H](c1nc2cccc(C)c2c(=O)n1-c1ccccc1C)n1cnc2c(N)ncnc12 |r,wU:1.0,(62.07,-11.74,;60.73,-12.49,;59.4,-11.7,;58.06,-12.44,;56.74,-11.66,;55.41,-12.42,;54.08,-11.63,;54.09,-10.09,;55.43,-9.33,;55.44,-7.79,;56.77,-10.12,;58.1,-9.36,;58.13,-7.82,;59.43,-10.16,;60.77,-9.41,;62.09,-10.21,;63.44,-9.46,;63.46,-7.92,;62.13,-7.12,;60.79,-7.88,;59.47,-7.09,;60.7,-14.03,;61.94,-14.96,;61.44,-16.42,;59.89,-16.39,;58.85,-17.51,;59.3,-18.98,;57.36,-17.17,;56.9,-15.69,;57.96,-14.57,;59.45,-14.92,)|
Show InChI InChI=1S/C23H21N7O/c1-13-7-4-5-10-17(13)30-21(28-16-9-6-8-14(2)18(16)23(30)31)15(3)29-12-27-19-20(24)25-11-26-22(19)29/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m1/s1
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125n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using P...


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239399
PNG
(CHEMBL4069027)
Show SMILES C[C@@H](c1nc2cccc(C)c2c(=O)n1-c1ccccc1C)n1cnc2c(N)ncnc12 |r,wD:1.0,(30.32,-29.41,;28.97,-30.16,;27.65,-29.37,;26.31,-30.11,;24.99,-29.33,;23.66,-30.09,;22.33,-29.3,;22.34,-27.77,;23.68,-27,;23.69,-25.46,;25.02,-27.79,;26.35,-27.03,;26.38,-25.49,;27.68,-27.83,;29.02,-27.08,;30.34,-27.88,;31.69,-27.13,;31.71,-25.59,;30.38,-24.79,;29.04,-25.55,;27.72,-24.76,;28.95,-31.7,;30.19,-32.63,;29.69,-34.09,;28.14,-34.06,;27.1,-35.18,;27.55,-36.65,;25.61,-34.84,;25.15,-33.36,;26.21,-32.24,;27.7,-32.59,)|
Show InChI InChI=1S/C23H21N7O/c1-13-7-4-5-10-17(13)30-21(28-16-9-6-8-14(2)18(16)23(30)31)15(3)29-12-27-19-20(24)25-11-26-22(19)29/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1
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n/an/a 1.26n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239399
PNG
(CHEMBL4069027)
Show SMILES C[C@@H](c1nc2cccc(C)c2c(=O)n1-c1ccccc1C)n1cnc2c(N)ncnc12 |r,wD:1.0,(30.32,-29.41,;28.97,-30.16,;27.65,-29.37,;26.31,-30.11,;24.99,-29.33,;23.66,-30.09,;22.33,-29.3,;22.34,-27.77,;23.68,-27,;23.69,-25.46,;25.02,-27.79,;26.35,-27.03,;26.38,-25.49,;27.68,-27.83,;29.02,-27.08,;30.34,-27.88,;31.69,-27.13,;31.71,-25.59,;30.38,-24.79,;29.04,-25.55,;27.72,-24.76,;28.95,-31.7,;30.19,-32.63,;29.69,-34.09,;28.14,-34.06,;27.1,-35.18,;27.55,-36.65,;25.61,-34.84,;25.15,-33.36,;26.21,-32.24,;27.7,-32.59,)|
Show InChI InChI=1S/C23H21N7O/c1-13-7-4-5-10-17(13)30-21(28-16-9-6-8-14(2)18(16)23(30)31)15(3)29-12-27-19-20(24)25-11-26-22(19)29/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1
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n/an/a 6.31n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50323726
PNG
(2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tol...)
Show SMILES Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O |(5.33,-1.02,;5.32,.52,;6.65,1.29,;6.64,2.84,;5.29,3.6,;3.97,2.82,;3.98,1.28,;2.65,.51,;2.67,-1.03,;4.01,-1.8,;4.01,-3.34,;2.77,-4.26,;3.24,-5.72,;4.78,-5.71,;5.82,-6.85,;5.34,-8.31,;7.31,-6.53,;7.78,-5.06,;6.75,-3.93,;5.26,-4.25,;1.33,-1.82,;-.01,-1.04,;-1.35,-1.83,;-2.67,-1.05,;-2.67,.49,;-1.35,1.26,;-1.35,2.8,;-.01,.5,;1.31,1.27,;1.31,2.81,)|
Show InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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n/an/a 25.1n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50239402
PNG
(CHEMBL4090825)
Show SMILES Cc1cccc2nc(Cn3cnc4c(N)ncnc34)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C21H17N7O/c1-13-6-5-9-15-17(13)21(29)28(14-7-3-2-4-8-14)16(26-15)10-27-12-25-18-19(22)23-11-24-20(18)27/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
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n/an/a 50n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50323726
PNG
(2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tol...)
Show SMILES Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O |(5.33,-1.02,;5.32,.52,;6.65,1.29,;6.64,2.84,;5.29,3.6,;3.97,2.82,;3.98,1.28,;2.65,.51,;2.67,-1.03,;4.01,-1.8,;4.01,-3.34,;2.77,-4.26,;3.24,-5.72,;4.78,-5.71,;5.82,-6.85,;5.34,-8.31,;7.31,-6.53,;7.78,-5.06,;6.75,-3.93,;5.26,-4.25,;1.33,-1.82,;-.01,-1.04,;-1.35,-1.83,;-2.67,-1.05,;-2.67,.49,;-1.35,1.26,;-1.35,2.8,;-.01,.5,;1.31,1.27,;1.31,2.81,)|
Show InChI InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
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n/an/a 50.1n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 antibody stimulated IL-6 secretion levels after 72 hrs by ELISA


J Med Chem 60: 4304-4315 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00247
BindingDB Entry DOI: 10.7270/Q2V40XBD
More data for this
Ligand-Target Pair
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3D Structure (crystal)