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Compile Data Set for Download or QSAR

Found 1270 hits with Last Name = 'augustin' and Initial = 'm'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50568221
PNG
(CHEMBL4854947)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C |r|
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1.25E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50568222
PNG
(CHEMBL4867490)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1 |r|
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1.93E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50568220
PNG
(CHEMBL4873655)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1)[nH]c1ccccc21 |r|
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9.27E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120943
PNG
(US8716296, 89)
Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)COc2ccc(Cl)cn2)ncn1
Show InChI InChI=1S/C18H14ClFN4O3/c1-26-15-4-3-12(20)6-13(15)14-7-16(23-10-22-14)24-17(25)9-27-18-5-2-11(19)8-21-18/h2-8,10H,9H2,1H3,(H,22,23,24,25)
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US Patent
n/an/a 0.00500n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120941
PNG
(US8716296, 82)
Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)Cc2cccnc2)ncn1
Show InChI InChI=1S/C18H15FN4O2/c1-25-16-5-4-13(19)8-14(16)15-9-17(22-11-21-15)23-18(24)7-12-3-2-6-20-10-12/h2-6,8-11H,7H2,1H3,(H,21,22,23,24)
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n/an/a 0.0150n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120934
PNG
(US8716296, 2)
Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)C2CCCNC2)ncn1
Show InChI InChI=1S/C17H19FN4O2/c1-24-15-5-4-12(18)7-13(15)14-8-16(21-10-20-14)22-17(23)11-3-2-6-19-9-11/h4-5,7-8,10-11,19H,2-3,6,9H2,1H3,(H,20,21,22,23)
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n/an/a 0.0180n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120936
PNG
(US8716296, 5 | US8716296, 6)
Show SMILES COc1ccccc1-c1cc(NC(=O)C2CCC(=O)NC2)ncn1
Show InChI InChI=1S/C17H18N4O3/c1-24-14-5-3-2-4-12(14)13-8-15(20-10-19-13)21-17(23)11-6-7-16(22)18-9-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,22)(H,19,20,21,23)
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n/an/a 0.0190n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120942
PNG
(US8716296, 83)
Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)Cc2ccncc2)ncn1
Show InChI InChI=1S/C18H15FN4O2/c1-25-16-3-2-13(19)9-14(16)15-10-17(22-11-21-15)23-18(24)8-12-4-6-20-7-5-12/h2-7,9-11H,8H2,1H3,(H,21,22,23,24)
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n/an/a 0.0290n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120935
PNG
(US8716296, 3)
Show SMILES COc1cccc(F)c1-c1cc(NC(=O)C2CCCNC2)ncn1
Show InChI InChI=1S/C17H19FN4O2/c1-24-14-6-2-5-12(18)16(14)13-8-15(21-10-20-13)22-17(23)11-4-3-7-19-9-11/h2,5-6,8,10-11,19H,3-4,7,9H2,1H3,(H,20,21,22,23)
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n/an/a 0.0390n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50150119
PNG
(CHEMBL3769414)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2c(Nc3ccccc3)n(Cc3ccc(cc3)-c3cccc(F)n3)nc12 |r,c:9|
Show InChI InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of PDE1B (unknown origin)


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
BindingDB Entry DOI: 10.7270/Q2D79DP3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120939
PNG
(US8716296, 52)
Show SMILES COc1ccccc1-c1cc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C20H20N4O4S/c1-13-8-9-14(10-16(13)24-29(3,26)27)20(25)23-19-11-17(21-12-22-19)15-6-4-5-7-18(15)28-2/h4-12,24H,1-3H3,(H,21,22,23,25)
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n/an/a 0.116n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120936
PNG
(US8716296, 5 | US8716296, 6)
Show SMILES COc1ccccc1-c1cc(NC(=O)C2CCC(=O)NC2)ncn1
Show InChI InChI=1S/C17H18N4O3/c1-24-14-5-3-2-4-12(14)13-8-15(20-10-19-13)21-17(23)11-6-7-16(22)18-9-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,22)(H,19,20,21,23)
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n/an/a 0.173n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 5


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 0.300n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of MAP4K5


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/a 0.300n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TXK


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50521218
PNG
(CHEMBL4434674)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1cc(-c2ncc(CN3C[C@H](C)O[C@H](C)C3)o2)c2cn[nH]c2c1 |r|
Show InChI InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+
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n/an/a 0.330n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of PI3KD (unknown origin) by HTRF assay


Bioorg Med Chem Lett 29: 2575-2580 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.004
BindingDB Entry DOI: 10.7270/Q2PC35RP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 0.400n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of YES1


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of ABL1


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL2


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 0.5n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of ABL2


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570784
PNG
(CHEMBL4873442)
Show SMILES Oc1cc(F)cc(c1)-c1cc(O[C@@H]2CCN(C2)C(=O)C2CC(F)(F)C2)cc2C(=O)NCc12 |r|
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n/an/a 0.510n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570790
PNG
(CHEMBL4847971)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1cc(O[C@@H]2CCN(C2)C(=O)C2CC2)cc2C(=O)NCc12 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
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n/an/a 0.550n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild type human N-terminal His6-tagged BTK expressed in baculovirus incubated for 20 mins by TR-FRET based competitive bind...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570788
PNG
(CHEMBL4877330)
Show SMILES Oc1cc(cnc1F)-c1cc(O[C@@H]2CCN(C2)C(=O)C2CC2)cc2C(=O)NCc12 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
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))
BDBM50522155
PNG
(CHEMBL4452905)
Show SMILES Cc1ncc(cn1)-c1ccn2ncc(-c3ccc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c2n1 |r|
Show InChI InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1
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TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570783
PNG
(CHEMBL4878320)
Show SMILES Oc1cc(F)cc(c1)-c1cc(O[C@@H]2CCN(C2)C(=O)C2CCOCC2)cc2C(=O)NCc12 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
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))
BDBM50548016
PNG
(CHEMBL4787672)
Show SMILES CCn1c(nc2c(ncnc12)-c1ccc2NC(=O)[C@]3(CCCN3C(=O)C3CC3)c2c1)-c1cnc(C)nc1 |r|
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TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570789
PNG
(CHEMBL4852562)
Show SMILES Cc1ncc(cc1NS(C)(=O)=O)-c1cc(O[C@@H]2CCN(C2)C(=O)C2CC2)cc2C(=O)NCc12 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
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))
BDBM50548015
PNG
(CHEMBL4757468)
Show SMILES Cc1ncc(cn1)-c1nc2c(ncnc2n1C)-c1ccc2NC(=O)[C@]3(CCCN3C(=O)C3CC3)c2c1 |r|
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TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of SRC


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50522155
PNG
(CHEMBL4452905)
Show SMILES Cc1ncc(cn1)-c1ccn2ncc(-c3ccc4NC(=O)[C@@](C)(Cc5ccccc5)c4c3)c2n1 |r|
Show InChI InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of PI3KD (unknown origin) by HTRF assay


Bioorg Med Chem Lett 29: 2575-2580 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.004
BindingDB Entry DOI: 10.7270/Q2PC35RP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120940
PNG
(US8716296, 53)
Show SMILES COc1ccccc1-c1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)ncn1
Show InChI InChI=1S/C19H18N4O4S/c1-27-17-9-4-3-8-15(17)16-11-18(21-12-20-16)22-19(24)13-6-5-7-14(10-13)23-28(2,25)26/h3-12,23H,1-2H3,(H,20,21,22,24)
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n/an/a 1.08n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fgr


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FGR


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM120938
PNG
(US8716296, 51)
Show SMILES COc1ccccc1-c1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)ncn1
Show InChI InChI=1S/C19H18N4O4S/c1-27-17-6-4-3-5-15(17)16-11-18(21-12-20-16)22-19(24)13-7-9-14(10-8-13)23-28(2,25)26/h3-12,23H,1-2H3,(H,20,21,22,24)
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n/an/a 1.25n/an/an/an/a7.5n/a



Ingenium Pharmaceuticals GmbH

US Patent


Assay Description
All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...


US Patent US8716296 (2014)


BindingDB Entry DOI: 10.7270/Q2PN949G
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50414644
PNG
(CHEMBL555122)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CCN)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1S/C24H30N8O3/c1-24(2,3)19-14-18(32(4)31-19)22(34)28-17(21(33)27-11-10-26)13-15-6-5-7-16(12-15)23-30-29-20(35-23)8-9-25/h5-7,12,14,17H,8-9,11,13,25H2,1-4H3,(H,27,33)(H,28,34)
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n/an/a 1.26n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
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))
BDBM50547993
PNG
(CHEMBL4795757)
Show SMILES Cc1ncc(cn1)-c1ccn2ncc(-c3ccc4NC(=O)[C@@](C)(CC5CC5)c4c3)c2n1 |r|
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TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1.30n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of LCK


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570799
PNG
(CHEMBL4863978)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1cc(cc2C(=O)NCc12)-c1ccnc(c1)N1C[C@H](C)O[C@H](C)C1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538499
PNG
(CHEMBL4638223)
Show SMILES Fc1ccc(NC(=O)C2(CCC2)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
Show InChI InChI=1S/C24H20ClFN2O2/c25-18-4-1-3-16(15-18)22(29)27-20-9-5-17(6-10-20)24(13-2-14-24)23(30)28-21-11-7-19(26)8-12-21/h1,3-12,15H,2,13-14H2,(H,27,29)(H,28,30)
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n/an/a 1.70n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
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))
BDBM50548006
PNG
(CHEMBL4743715)
Show SMILES CCn1c(nc2c(ncnc12)-c1ccc2NC(=O)[C@@](C)(NCC(C)(C)F)c2c1)-c1cnc(C)nc1 |r|
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TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1.80n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FYN


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50570785
PNG
(CHEMBL4852413)
Show SMILES Oc1cc(F)cc(c1)-c1cc(O[C@@H]2CCN(C2)C(=O)C2CC2)cc2C(=O)NCc12 |r|
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) by HTRF assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128046
BindingDB Entry DOI: 10.7270/Q2H998ZN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50522171
PNG
(CHEMBL4449778)
Show SMILES Cc1ncc(cn1)-c1ccn2ncc(-c3ccc4NC(=O)C(C)(CC5CC5)c4c3)c2n1
Show InChI InChI=1S/C24H22N6O/c1-14-25-11-17(12-26-14)20-7-8-30-22(28-20)18(13-27-30)16-5-6-21-19(9-16)24(2,23(31)29-21)10-15-3-4-15/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,29,31)
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n/an/a 1.90n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of PI3KD (unknown origin) by HTRF assay


Bioorg Med Chem Lett 29: 2575-2580 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.004
BindingDB Entry DOI: 10.7270/Q2PC35RP
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))
BDBM50548017
PNG
(CHEMBL4776201)
Show SMILES CN1C(=O)[C@]2(CCCN2C(=O)C2CC2)c2cc(ccc12)-c1ncnc2n(C)c(nc12)-c1cnc(C)nc1 |r|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
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))
BDBM50547999
PNG
(CHEMBL4744546)
Show SMILES CCn1c(nc2c(ncnc12)-c1ccc2NC(=O)[C@@](C)(Cc3ccccc3)c2c1)-c1cnc(C)nc1 |r|
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Cathepsin L2


(Homo sapiens (Human))
BDBM50414641
PNG
(CHEMBL554065)
Show SMILES COCc1nnc(o1)-c1cccc(CC(NC(=O)c2cc(nn2C)C(C)(C)C)C(=O)NCC#N)c1
Show InChI InChI=1S/C24H29N7O4/c1-24(2,3)19-13-18(31(4)30-19)22(33)27-17(21(32)26-10-9-25)12-15-7-6-8-16(11-15)23-29-28-20(35-23)14-34-5/h6-8,11,13,17H,10,12,14H2,1-5H3,(H,26,32)(H,27,33)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50414643
PNG
(CHEMBL557455)
Show SMILES Cn1nc(cc1C(=O)NC(Cc1cccc(c1)-c1nnc(CN)o1)C(=O)NCC#N)C(C)(C)C
Show InChI InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-7,10,12,16H,9,11,13,25H2,1-4H3,(H,26,32)(H,27,33)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage


Bioorg Med Chem Lett 19: 4622-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.090
BindingDB Entry DOI: 10.7270/Q2N017S3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase beta


(Homo sapiens (Human))
BDBM50457851
PNG
(CHEMBL4205416)
Show SMILES COc1ccc(NC(=O)N2CCN(CC2)c2nc(N)nc3sc(nc23)-c2cccnc2)cc1
Show InChI InChI=1S/C22H22N8O2S/c1-32-16-6-4-15(5-7-16)25-22(31)30-11-9-29(10-12-30)18-17-20(28-21(23)27-18)33-19(26-17)14-3-2-8-24-13-14/h2-8,13H,9-12H2,1H3,(H,25,31)(H2,23,27,28)
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n/an/a 2n/an/an/an/an/an/a



UCB Pharma

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 ...


J Med Chem 61: 6705-6723 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00521
BindingDB Entry DOI: 10.7270/Q2FF3W01
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))
BDBM50548004
PNG
(CHEMBL4779781)
Show SMILES CCn1c(nc2c(ncnc12)-c1ccc2NC(=O)[C@@](C)(NC3CCC3)c2c1)-c1cnc(C)nc1 |r|
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50538503
PNG
(CHEMBL4645108)
Show SMILES Fc1ccc(NC(=O)C2(COC2)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
Show InChI InChI=1S/C23H18ClFN2O3/c24-17-3-1-2-15(12-17)21(28)26-19-8-4-16(5-9-19)23(13-30-14-23)22(29)27-20-10-6-18(25)7-11-20/h1-12H,13-14H2,(H,26,28)(H,27,29)
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n/an/a 2.10n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-trypto...


ACS Med Chem Lett 11: 550-557 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00010
BindingDB Entry DOI: 10.7270/Q2FJ2M9D
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))
BDBM50548018
PNG
(CHEMBL4754014)
Show SMILES CCn1c(nc2c(ncnc12)-c1ccc2N(C)C(=O)[C@]3(CCCN3C(=O)C3CC3)c2c1)-c1cnc(C)nc1 |r|
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00441
BindingDB Entry DOI: 10.7270/Q2W66QCN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase FRK


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 2.20n/an/an/an/an/an/a



Center for Molecular Medicine of the Austrian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FRK


Leukemia 23: 477-85 (2009)


Article DOI: 10.1038/leu.2008.334
BindingDB Entry DOI: 10.7270/Q22Z15R6
More data for this
Ligand-Target Pair
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