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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50003196   
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 delta isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 4.90n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kdelta after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/an/a 7.60n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kbeta after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/an/a 5.5n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kdelta after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.880n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 18n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha diluted 30 fold and equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 80n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma diluted 30 fold and equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/an/a 5.40n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 4.40n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma equilibrate for 1 hr followed by 30 fold dilution and re-equilibrate for 5 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.430n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 10n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human mTOR after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 4.60E+3n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human LCK after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/an/a 15n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 3.5n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 5.70n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kbeta after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.560n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha equilibrate for 1 hr followed by 30 fold dilution and re-equilibrate for 5 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 0.650n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kalpha equilibrate for 1 hr by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 1.90n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma equilibrate for 6 hrs by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50468033
PNG
(CHEMBL4293970)
Show SMILES CO\C=C\C(=O)c1cc2C=Nc3c(N)cc(NC(=O)C(C)C)c(n1)c23 |c:9|
Show InChI InChI=1S/C18H18N4O3/c1-9(2)18(24)22-13-7-11(19)16-15-10(8-20-16)6-12(21-17(13)15)14(23)4-5-25-3/h4-9H,19H2,1-3H3,(H,22,24)/b5-4+
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n/an/an/a 2n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human PI3Kgamma equilibrate for 1 hr by scan-kinetic platform assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
PDB
MMDB

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KEGG

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Article
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n/an/an/a 9.20E+3n/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Binding affinity to human mTOR after 1 hr by KINOMEscan assay


J Med Chem 61: 10463-10472 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00975
BindingDB Entry DOI: 10.7270/Q24F1TD1
More data for this
Ligand-Target Pair