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PubMed code 27774127

Compile data set for download or QSAR
Found 75 hits of Enzyme Inhibition Constant Data   
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))
BDBM50193013
PNG
(DUVELISIB | Duvelisib | INK-1147 | INK-1197 | IPI-...)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/s2
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n/an/a<0.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 1.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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n/an/a 1.70n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150175
PNG
(US8980901, 107 | US9149477, Compound 107)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 2.10n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193017
PNG
(CHEMBL3904942)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 2.10n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 2.80n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193013
PNG
(DUVELISIB | Duvelisib | INK-1147 | INK-1197 | IPI-...)
Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/s2
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n/an/a 2.90n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193017
PNG
(CHEMBL3904942)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.10n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193030
PNG
(CHEMBL3950648)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 4.20n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193017
PNG
(CHEMBL3904942)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.30n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193017
PNG
(CHEMBL3904942)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.60n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 4.80n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 6.5n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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n/an/a 11n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 13n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193023
PNG
(CHEMBL3898901)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-10-12-20(13-11-19)34-41(39,40)22-8-6-7-21(16-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193024
PNG
(CHEMBL3909068)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-12-14-34(15-13-33)39(37,38)20-9-7-19(8-10-20)29-27-28-17-23-25(30-27)31(3)22-11-6-18(2)16-21(22)26(36)32(23)4/h5-11,16-17H,1,12-15H2,2-4H3,(H,28,29,30)
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n/an/a 16n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193030
PNG
(CHEMBL3950648)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 16n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193016
PNG
(CHEMBL3889977)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(CC3)NC(=O)C=C)nc12
Show InChI InChI=1S/C28H31N7O4S/c1-5-25(36)30-19-11-13-35(14-12-19)40(38,39)21-8-6-7-20(16-21)31-28-29-17-24-26(32-28)33(3)23-10-9-18(2)15-22(23)27(37)34(24)4/h5-10,15-17,19H,1,11-14H2,2-4H3,(H,30,36)(H,29,31,32)
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n/an/a 20n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193030
PNG
(CHEMBL3950648)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 20n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193024
PNG
(CHEMBL3909068)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-12-14-34(15-13-33)39(37,38)20-9-7-19(8-10-20)29-27-28-17-23-25(30-27)31(3)22-11-6-18(2)16-21(22)26(36)32(23)4/h5-11,16-17H,1,12-15H2,2-4H3,(H,28,29,30)
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n/an/a 23n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193023
PNG
(CHEMBL3898901)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-10-12-20(13-11-19)34-41(39,40)22-8-6-7-21(16-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 29n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193030
PNG
(CHEMBL3950648)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 30n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193020
PNG
(CHEMBL3907932)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3cccc(NC(=O)C=C)c3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-8-6-10-21(15-19)34-41(39,40)22-11-7-9-20(16-22)32-29-30-17-25-27(33-29)35(3)24-13-12-18(2)14-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 39n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193021
PNG
(CHEMBL3922919)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-4-9-21-20(14-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-7-19(8-6-17)36(34,35)31-12-10-18(32)11-13-31/h4-9,14-15,18,32H,10-13H2,1-3H3,(H,26,27,28)
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n/an/a 41n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193015
PNG
(CHEMBL3918001)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCC(CC3)NC(=O)C=C)nc12
Show InChI InChI=1S/C28H31N7O4S/c1-5-25(36)30-20-12-14-35(15-13-20)40(38,39)21-9-7-19(8-10-21)31-28-29-17-24-26(32-28)33(3)23-11-6-18(2)16-22(23)27(37)34(24)4/h5-11,16-17,20H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32)
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n/an/a 49n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193012
PNG
(CHEMBL3926951)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-7-9-21(10-8-19)34-41(39,40)22-13-11-20(12-14-22)32-29-30-17-25-27(33-29)35(3)24-15-6-18(2)16-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 49n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50337135
PNG
(4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)
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n/an/a 49n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193018
PNG
(CHEMBL3986648)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C25H29N7O3S/c1-17-8-9-21-20(14-17)24(33)31(4)22-16-26-25(28-23(22)30(21)3)27-18-6-5-7-19(15-18)36(34,35)32-12-10-29(2)11-13-32/h5-9,14-16H,10-13H2,1-4H3,(H,26,27,28)
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n/an/a 51n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 53n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 55n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193021
PNG
(CHEMBL3922919)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-4-9-21-20(14-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-7-19(8-6-17)36(34,35)31-12-10-18(32)11-13-31/h4-9,14-15,18,32H,10-13H2,1-3H3,(H,26,27,28)
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n/an/a 58n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 59n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM150175
PNG
(US8980901, 107 | US9149477, Compound 107)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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n/an/a 70n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193029
PNG
(CHEMBL3913941)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-7-8-16-15(9-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-4-6-14(10-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 76n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193012
PNG
(CHEMBL3926951)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-7-9-21(10-8-19)34-41(39,40)22-13-11-20(12-14-22)32-29-30-17-25-27(33-29)35(3)24-15-6-18(2)16-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193012
PNG
(CHEMBL3926951)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-7-9-21(10-8-19)34-41(39,40)22-13-11-20(12-14-22)32-29-30-17-25-27(33-29)35(3)24-15-6-18(2)16-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 96n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193029
PNG
(CHEMBL3913941)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-7-8-16-15(9-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-4-6-14(10-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193024
PNG
(CHEMBL3909068)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-12-14-34(15-13-33)39(37,38)20-9-7-19(8-10-20)29-27-28-17-23-25(30-27)31(3)22-11-6-18(2)16-21(22)26(36)32(23)4/h5-11,16-17H,1,12-15H2,2-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193015
PNG
(CHEMBL3918001)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCC(CC3)NC(=O)C=C)nc12
Show InChI InChI=1S/C28H31N7O4S/c1-5-25(36)30-20-12-14-35(15-13-20)40(38,39)21-9-7-19(8-10-21)31-28-29-17-24-26(32-28)33(3)23-11-6-18(2)16-22(23)27(37)34(24)4/h5-11,16-17,20H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193016
PNG
(CHEMBL3889977)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(CC3)NC(=O)C=C)nc12
Show InChI InChI=1S/C28H31N7O4S/c1-5-25(36)30-19-11-13-35(14-12-19)40(38,39)21-8-6-7-20(16-21)31-28-29-17-24-26(32-28)33(3)23-10-9-18(2)15-22(23)27(37)34(24)4/h5-10,15-17,19H,1,11-14H2,2-4H3,(H,30,36)(H,29,31,32)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193020
PNG
(CHEMBL3907932)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3cccc(NC(=O)C=C)c3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-8-6-10-21(15-19)34-41(39,40)22-11-7-9-20(16-22)32-29-30-17-25-27(33-29)35(3)24-13-12-18(2)14-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193020
PNG
(CHEMBL3907932)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3cccc(NC(=O)C=C)c3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-8-6-10-21(15-19)34-41(39,40)22-11-7-9-20(16-22)32-29-30-17-25-27(33-29)35(3)24-13-12-18(2)14-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193024
PNG
(CHEMBL3909068)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-12-14-34(15-13-33)39(37,38)20-9-7-19(8-10-20)29-27-28-17-23-25(30-27)31(3)22-11-6-18(2)16-21(22)26(36)32(23)4/h5-11,16-17H,1,12-15H2,2-4H3,(H,28,29,30)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193023
PNG
(CHEMBL3898901)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-10-12-20(13-11-19)34-41(39,40)22-8-6-7-21(16-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193023
PNG
(CHEMBL3898901)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-10-12-20(13-11-19)34-41(39,40)22-8-6-7-21(16-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193012
PNG
(CHEMBL3926951)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-7-9-21(10-8-19)34-41(39,40)22-13-11-20(12-14-22)32-29-30-17-25-27(33-29)35(3)24-15-6-18(2)16-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 310n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193020
PNG
(CHEMBL3907932)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3cccc(NC(=O)C=C)c3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-8-6-10-21(15-19)34-41(39,40)22-11-7-9-20(16-22)32-29-30-17-25-27(33-29)35(3)24-13-12-18(2)14-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 330n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193027
PNG
(CHEMBL3935895)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)Nc3cccc(NC(=O)C=C)c3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-20-7-6-8-21(16-20)34-41(39,40)22-12-10-19(11-13-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 340n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193016
PNG
(CHEMBL3889977)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(CC3)NC(=O)C=C)nc12
Show InChI InChI=1S/C28H31N7O4S/c1-5-25(36)30-19-11-13-35(14-12-19)40(38,39)21-8-6-7-20(16-21)31-28-29-17-24-26(32-28)33(3)23-10-9-18(2)15-22(23)27(37)34(24)4/h5-10,15-17,19H,1,11-14H2,2-4H3,(H,30,36)(H,29,31,32)
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n/an/a 350n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193027
PNG
(CHEMBL3935895)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(=O)(=O)Nc3cccc(NC(=O)C=C)c3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-20-7-6-8-21(16-20)34-41(39,40)22-12-10-19(11-13-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 440n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 540n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193018
PNG
(CHEMBL3986648)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C25H29N7O3S/c1-17-8-9-21-20(14-17)24(33)31(4)22-16-26-25(28-23(22)30(21)3)27-18-6-5-7-19(15-18)36(34,35)32-12-10-29(2)11-13-32/h5-9,14-16H,10-13H2,1-4H3,(H,26,27,28)
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n/an/a 560n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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n/an/a 610n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193016
PNG
(CHEMBL3889977)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(CC3)NC(=O)C=C)nc12
Show InChI InChI=1S/C28H31N7O4S/c1-5-25(36)30-19-11-13-35(14-12-19)40(38,39)21-8-6-7-20(16-21)31-28-29-17-24-26(32-28)33(3)23-10-9-18(2)15-22(23)27(37)34(24)4/h5-10,15-17,19H,1,11-14H2,2-4H3,(H,30,36)(H,29,31,32)
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n/an/a 630n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50193023
PNG
(CHEMBL3898901)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-10-12-20(13-11-19)34-41(39,40)22-8-6-7-21(16-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
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n/an/a 730n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193025
PNG
(CHEMBL3932938)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3C)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-10-13(30(21,28)29)8-9-15(12)23-20-22-11-17-18(24-20)25(2)16-7-5-4-6-14(16)19(27)26(17)3/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 820n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193025
PNG
(CHEMBL3932938)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3C)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-10-13(30(21,28)29)8-9-15(12)23-20-22-11-17-18(24-20)25(2)16-7-5-4-6-14(16)19(27)26(17)3/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50193026
PNG
(CHEMBL3948672)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C25H29N7O3S/c1-17-5-10-21-20(15-17)24(33)31(4)22-16-26-25(28-23(22)30(21)3)27-18-6-8-19(9-7-18)36(34,35)32-13-11-29(2)12-14-32/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50193026
PNG
(CHEMBL3948672)
Show SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)cc1
Show InChI InChI=1S/C25H29N7O3S/c1-17-5-10-21-20(15-17)24(33)31(4)22-16-26-25(28-23(22)30(21)3)27-18-6-8-19(9-7-18)36(34,35)32-13-11-29(2)12-14-32/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50193025
PNG
(CHEMBL3932938)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3C)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-10-13(30(21,28)29)8-9-15(12)23-20-22-11-17-18(24-20)25(2)16-7-5-4-6-14(16)19(27)26(17)3/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50193032
PNG
(CHEMBL3979343)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12
Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) by Alphascreen assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50193025
PNG
(CHEMBL3932938)
Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3C)S(N)(=O)=O)nc12
Show InChI InChI=1S/C20H20N6O3S/c1-12-10-13(30(21,28)29)8-9-15(12)23-20-22-11-17-18(24-20)25(2)16-7-5-4-6-14(16)19(27)26(17)3/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50193023
PNG
(CHEMBL3898901)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)Nc3ccc(NC(=O)C=C)cc3)nc12
Show InChI InChI=1S/C29H27N7O4S/c1-5-26(37)31-19-10-12-20(13-11-19)34-41(39,40)22-8-6-7-21(16-22)32-29-30-17-25-27(33-29)35(3)24-14-9-18(2)15-23(24)28(38)36(25)4/h5-17,34H,1H2,2-4H3,(H,31,37)(H,30,32,33)
PDB
MMDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50193031
PNG
(CHEMBL3959351)
Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12
Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)
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n/an/a 1.08E+4n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) by Alphascreen assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50193014
PNG
(CHEMBL3942643)
Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1
Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)
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n/an/a 1.88E+4n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of BRD4 bromodomain 1 (unknown origin) by Alphascreen assay


ACS Med Chem Lett 7: 908-912 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00209
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%