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Compile Data Set for Download or QSAR

Found 678 hits with Last Name = 'dotson' and Initial = 'j'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system by mass...


ACS Med Chem Lett 7: 100-4 (2016)


BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434810
PNG
(CHEMBL2386970)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C1CN(CCO)C1
Show InChI InChI=1S/C25H30N8O2/c1-16(2)33-25(27-17(3)29-33)22-15-31-7-9-35-23-10-18(4-5-21(23)24(31)28-22)19-11-26-32(12-19)20-13-30(14-20)6-8-34/h4-5,10-12,15-16,20,34H,6-9,13-14H2,1-3H3
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0.110n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50434806
PNG
(2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-y...)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.120n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin)


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434807
PNG
(CHEMBL2387079)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CC(C)(C)O)c1
Show InChI InChI=1S/C23H27N7O2/c1-15(2)30-22(24-14-26-30)19-12-28-7-8-32-20-9-16(5-6-18(20)21(28)27-19)17-10-25-29(11-17)13-23(3,4)31/h5-6,9-12,14-15,31H,7-8,13H2,1-4H3
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0.140n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434812
PNG
(CHEMBL2387086)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CCO)c1
Show InChI InChI=1S/C21H23N7O2/c1-14(2)28-21(22-13-24-28)18-12-26-6-8-30-19-9-15(3-4-17(19)20(26)25-18)16-10-23-27(11-16)5-7-29/h3-4,9-14,29H,5-8H2,1-2H3
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0.170n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434814
PNG
(CHEMBL2387082)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C21H23N7O/c1-13(2)28-21(23-14(3)25-28)18-12-27-7-8-29-19-9-15(16-10-22-26(4)11-16)5-6-17(19)20(27)24-18/h5-6,9-13H,7-8H2,1-4H3
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0.290n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434806
PNG
(2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-y...)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.290n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196826
PNG
(US9212186, 23)
Show SMILES CCNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C15H19F3N6O/c1-4-19-12-9(15(16,17)18)5-20-13(23-12)22-10-6-21-24-8-14(2,3)25-7-11(10)24/h5-6H,4,7-8H2,1-3H3,(H2,19,20,22,23)
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0.300n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434808
PNG
(CHEMBL2386972)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CCN2CCOCC2)c1
Show InChI InChI=1S/C26H32N8O2/c1-18(2)34-26(28-19(3)30-34)23-17-32-10-13-36-24-14-20(4-5-22(24)25(32)29-23)21-15-27-33(16-21)7-6-31-8-11-35-12-9-31/h4-5,14-18H,6-13H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434817
PNG
(CHEMBL2387081)
Show SMILES CC(C)n1ncnc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cn[nH]c1
Show InChI InChI=1S/C19H19N7O/c1-12(2)26-19(20-11-23-26)16-10-25-5-6-27-17-7-13(14-8-21-22-9-14)3-4-15(17)18(25)24-16/h3-4,7-12H,5-6H2,1-2H3,(H,21,22)
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0.310n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434809
PNG
(CHEMBL2386971)
Show SMILES C[C@H](O)C(=O)N1CC(C1)n1cc(cn1)-c1ccc2-c3nc(cn3CCOc2c1)-c1nc(C)nn1C(C)C |r|
Show InChI InChI=1S/C26H30N8O3/c1-15(2)34-25(28-17(4)30-34)22-14-31-7-8-37-23-9-18(5-6-21(23)24(31)29-22)19-10-27-33(11-19)20-12-32(13-20)26(36)16(3)35/h5-6,9-11,14-16,20,35H,7-8,12-13H2,1-4H3/t16-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50363990
PNG
(CHEMBL1949915)
Show SMILES CS(=O)(=O)N1CCC(Cc2cc3c(nc(nc3s2)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-14(3-5-28)10-16-11-17-19(27-6-8-31-9-7-27)25-18(26-20(17)32-16)15-12-23-21(22)24-13-15/h11-14H,2-10H2,1H3,(H2,22,23,24)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434813
PNG
(CHEMBL2387083)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(CCO)c1
Show InChI InChI=1S/C22H25N7O2/c1-14(2)29-22(24-15(3)26-29)19-13-27-7-9-31-20-10-16(4-5-18(20)21(27)25-19)17-11-23-28(12-17)6-8-30/h4-5,10-14,30H,6-9H2,1-3H3
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347092
PNG
(CHEMBL1796757)
Show SMILES CN(C(=O)c1cc2CCOc3cc(ccc3-c2s1)-c1cn[nH]c1)c1ccccc1Cl
Show InChI InChI=1S/C23H18ClN3O2S/c1-27(19-5-3-2-4-18(19)24)23(28)21-11-15-8-9-29-20-10-14(16-12-25-26-13-16)6-7-17(20)22(15)30-21/h2-7,10-13H,8-9H2,1H3,(H,25,26)
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4054-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.124
BindingDB Entry DOI: 10.7270/Q29G5N57
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196827
PNG
(US9212186, 24)
Show SMILES CNc1nc(Nc2cnn3CCCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C12H13F3N6/c1-16-10-7(12(13,14)15)5-17-11(20-10)19-8-6-18-21-4-2-3-9(8)21/h5-6H,2-4H2,1H3,(H2,16,17,19,20)
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448118
PNG
(CHEMBL3122113)
Show SMILES CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448127
PNG
(CHEMBL3122119 | US9212173, 44)
Show SMILES CCNc1nc(Nc2cc(nn2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C15H18F3N7/c1-5-20-12-9(15(16,17)18)7-21-13(23-12)22-11-6-10(24-25(11)4)14(2,3)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448126
PNG
(CHEMBL3122105 | US9212186, 22)
Show SMILES CNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C14H17F3N6O/c1-13(2)7-23-10(6-24-13)9(5-20-23)21-12-19-4-8(14(15,16)17)11(18-3)22-12/h4-5H,6-7H2,1-3H3,(H2,18,19,21,22)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448126
PNG
(CHEMBL3122105 | US9212186, 22)
Show SMILES CNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C14H17F3N6O/c1-13(2)7-23-10(6-24-13)9(5-20-23)21-12-19-4-8(14(15,16)17)11(18-3)22-12/h4-5H,6-7H2,1-3H3,(H2,18,19,21,22)
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US Patent
0.900n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50434806
PNG
(2-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-y...)
Show SMILES CC(C)n1nc(C)nc1-c1cn2CCOc3cc(ccc3-c2n1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
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0.970n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin)


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419769
PNG
(CHEMBL1950034)
Show SMILES CN(C(=O)c1cc2CCOc3ccc(cc3-c2s1)C(N)=O)c1ccccc1Cl
Show InChI InChI=1S/C21H17ClN2O3S/c1-24(16-5-3-2-4-15(16)22)21(26)18-11-12-8-9-27-17-7-6-13(20(23)25)10-14(17)19(12)28-18/h2-7,10-11H,8-9H2,1H3,(H2,23,25)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398676
PNG
(CHEMBL2178125)
Show SMILES CNc1nc(Nc2cc(OC)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O4/c1-23-16-12(19(20,21)22)10-24-18(26-16)25-13-9-14(29-2)11(8-15(13)30-3)17(28)27-4-6-31-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26)
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Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419770
PNG
(CHEMBL1950035)
Show SMILES CCNC(=O)c1ccc2OCCc3cc(sc3-c2c1)C(=O)N(C)c1ccccc1Cl
Show InChI InChI=1S/C23H21ClN2O3S/c1-3-25-22(27)15-8-9-19-16(12-15)21-14(10-11-29-19)13-20(30-21)23(28)26(2)18-7-5-4-6-17(18)24/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,27)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419754
PNG
(CHEMBL1949910)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3c(nc(nc3s2)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)13-15-10-16-18(27-6-8-31-9-7-27)24-17(25-19(16)32-15)14-11-22-20(21)23-12-14/h10-12H,2-9,13H2,1H3,(H2,21,22,23)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347087
PNG
(CHEMBL1796273)
Show SMILES CN(C(=O)c1cc2CCOc3cc(NC(C)=O)ccc3-c2s1)c1ccccc1Cl
Show InChI InChI=1S/C22H19ClN2O3S/c1-13(26)24-15-7-8-16-19(12-15)28-10-9-14-11-20(29-21(14)16)22(27)25(2)18-6-4-3-5-17(18)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50434811
PNG
(CHEMBL2387087)
Show SMILES OCCn1cc(cn1)-c1ccc2-c3nc(cn3CCOc2c1)-c1ncnn1CC(F)(F)F
Show InChI InChI=1S/C20H18F3N7O2/c21-20(22,23)11-30-19(24-12-26-30)16-10-28-4-6-32-17-7-13(1-2-15(17)18(28)27-16)14-8-25-29(9-14)3-5-31/h1-2,7-10,12,31H,3-6,11H2
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<1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate formation after 30 mins by fluorescence polarization assay


J Med Chem 56: 4597-610 (2013)


Article DOI: 10.1021/jm4003632
BindingDB Entry DOI: 10.7270/Q24F1S5G
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398668
PNG
(CHEMBL2178134 | US8802674, 256)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448117
PNG
(CHEMBL3122114)
Show SMILES CNc1nc(Nc2cnn(c2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-21-24(8)13(2,3)7-18)22-12-20-5-9(14(15,16)17)11(19-4)23-12/h5-6H,1-4H3,(H2,19,20,22,23)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398667
PNG
(CHEMBL2178135)
Show SMILES COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(c(NC2CC2)n1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398662
PNG
(CHEMBL2178140)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)NCC(C)(C)O)ncc1C(F)(F)F
Show InChI InChI=1S/C19H23F4N5O3/c1-5-24-15-11(19(21,22)23)8-25-17(28-15)27-13-7-12(20)10(6-14(13)31-4)16(29)26-9-18(2,3)30/h6-8,30H,5,9H2,1-4H3,(H,26,29)(H2,24,25,27,28)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347090
PNG
(CHEMBL1796276)
Show SMILES CNC(=O)c1ccc2-c3sc(cc3CCOc2c1)C(=O)N(C)c1ccccc1Cl
Show InChI InChI=1S/C22H19ClN2O3S/c1-24-21(26)14-7-8-15-18(11-14)28-10-9-13-12-19(29-20(13)15)22(27)25(2)17-6-4-3-5-16(17)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)
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Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419761
PNG
(CHEMBL1949919)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc2c(nc(nc2s1)-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C21H20N6O3S2/c1-32(28,29)15-4-2-3-13(9-15)17-10-16-19(27-5-7-30-8-6-27)25-18(26-20(16)31-17)14-11-23-21(22)24-12-14/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419759
PNG
(CHEMBL1949916)
Show SMILES CS(=O)(=O)C1CCN(Cc2cc3c(nc(nc3s2)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C21H27N7O3S2/c1-33(29,30)16-2-4-27(5-3-16)13-15-10-17-19(28-6-8-31-9-7-28)25-18(26-20(17)32-15)14-11-23-21(22)24-12-14/h10-12,16H,2-9,13H2,1H3,(H2,22,23,24)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196820
PNG
(US9212186, 13 | US9212186, 14)
Show SMILES CCNc1nc(Nc2cnn3CCOC(C)c23)ncc1C(F)(F)F
Show InChI InChI=1/C14H17F3N6O/c1-3-18-12-9(14(15,16)17)6-19-13(22-12)21-10-7-20-23-4-5-24-8(2)11(10)23/h6-8H,3-5H2,1-2H3,(H2,18,19,21,22)
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1.20n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347089
PNG
(CHEMBL1796275)
Show SMILES CN(C(=O)c1cc2CCOc3cc(ccc3-c2s1)C(N)=O)c1ccccc1Cl
Show InChI InChI=1S/C21H17ClN2O3S/c1-24(16-5-3-2-4-15(16)22)21(26)18-11-12-8-9-27-17-10-13(20(23)25)6-7-14(17)19(12)28-18/h2-7,10-11H,8-9H2,1H3,(H2,23,25)
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1.20n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4054-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.124
BindingDB Entry DOI: 10.7270/Q29G5N57
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347088
PNG
(CHEMBL1796274)
Show SMILES COC(=O)Nc1ccc2-c3sc(cc3CCOc2c1)C(=O)N(C)c1ccccc1Cl
Show InChI InChI=1S/C22H19ClN2O4S/c1-25(17-6-4-3-5-16(17)23)21(26)19-11-13-9-10-29-18-12-14(24-22(27)28-2)7-8-15(18)20(13)30-19/h3-8,11-12H,9-10H2,1-2H3,(H,24,27)
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1.5n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4054-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.124
BindingDB Entry DOI: 10.7270/Q29G5N57
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347087
PNG
(CHEMBL1796273)
Show SMILES CN(C(=O)c1cc2CCOc3cc(NC(C)=O)ccc3-c2s1)c1ccccc1Cl
Show InChI InChI=1S/C22H19ClN2O3S/c1-13(26)24-15-7-8-16-19(12-15)28-10-9-14-11-20(29-21(14)16)22(27)25(2)18-6-4-3-5-17(18)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,26)
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1.80n/an/an/an/an/an/an/an/a



Genentech, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant PI3Kalpha assessed as inhibition of PIP3 formation by fluorescence polarization assay


Bioorg Med Chem Lett 21: 4054-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.124
BindingDB Entry DOI: 10.7270/Q29G5N57
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196822
PNG
(US9212186, 18 | US9212186, 19 | US9212186, 20 | US...)
Show SMILES CNc1nc(Nc2cnn3CC(C)OC(C)c23)ncc1C(F)(F)F
Show InChI InChI=1/C14H17F3N6O/c1-7-6-23-11(8(2)24-7)10(5-20-23)21-13-19-4-9(14(15,16)17)12(18-3)22-13/h4-5,7-8H,6H2,1-3H3,(H2,18,19,21,22)
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US Patent
1.80n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50347076
PNG
(CHEMBL1796761)
Show SMILES CNC(=O)c1ccc2-c3sc(cc3CCOc2c1)C(=O)N(C)c1ccc(cc1Cl)C(=O)N(C)C
Show InChI InChI=1S/C25H24ClN3O4S/c1-27-23(30)15-5-7-17-20(12-15)33-10-9-14-13-21(34-22(14)17)25(32)29(4)19-8-6-16(11-18(19)26)24(31)28(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,27,30)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50396148
PNG
(CHEMBL2171745 | US8802674, 50)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398677
PNG
(CHEMBL2178124 | US8802674, 292)
Show SMILES CNc1nc(Nc2cc(Cl)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C18H19ClF3N5O3/c1-23-15-11(18(20,21)22)9-24-17(26-15)25-13-8-12(19)10(7-14(13)29-2)16(28)27-3-5-30-6-4-27/h7-9H,3-6H2,1-2H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398672
PNG
(CHEMBL2178130)
Show SMILES CNc1nc(Nc2cc(C)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H22F3N5O3/c1-11-8-14(25-18-24-10-13(19(20,21)22)16(23-2)26-18)15(29-3)9-12(11)17(28)27-4-6-30-7-5-27/h8-10H,4-7H2,1-3H3,(H2,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448110
PNG
(CHEMBL3122117)
Show SMILES CNc1nc(Nc2cnn([C@H]3CCN(C[C@@H]3F)C3COC3)c2Cl)ncc1C(F)(F)F |r|
Show InChI InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50398665
PNG
(CHEMBL2178137 | US9145402, 15)
Show SMILES CNc1nc(Nc2cc(F)c(cc2OC)S(C)(=O)=O)ncc1C(F)(F)F
Show InChI InChI=1S/C14H14F4N4O3S/c1-19-12-7(14(16,17)18)6-20-13(22-12)21-9-4-8(15)11(26(3,23)24)5-10(9)25-2/h4-6H,1-3H3,(H2,19,20,21,22)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 using FAM-LRRKtide as substrate after 120 mins by microfluidic capillary electrophoresis assay


J Med Chem 55: 9416-33 (2012)


Article DOI: 10.1021/jm301020q
BindingDB Entry DOI: 10.7270/Q2P55PN7
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419760
PNG
(CHEMBL1949918)
Show SMILES CN(C)C(=O)N1CCN(Cc2cc3c(nc(nc3s2)-c2cnc(N)nc2)N2CCOCC2)CC1
Show InChI InChI=1S/C22H29N9O2S/c1-28(2)22(32)31-5-3-29(4-6-31)14-16-11-17-19(30-7-9-33-10-8-30)26-18(27-20(17)34-16)15-12-24-21(23)25-13-15/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50419758
PNG
(CHEMBL1949914)
Show SMILES Nc1ncc(cn1)-c1nc(N2CCOCC2)c2cc(CC3CCN(CC(F)(F)F)CC3)sc2n1
Show InChI InChI=1S/C22H26F3N7OS/c23-22(24,25)13-31-3-1-14(2-4-31)9-16-10-17-19(32-5-7-33-8-6-32)29-18(30-20(17)34-16)15-11-27-21(26)28-12-15/h10-12,14H,1-9,13H2,(H2,26,27,28)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay


J Med Chem 54: 7815-33 (2011)


Article DOI: 10.1021/jm2007084
BindingDB Entry DOI: 10.7270/Q2057GCQ
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448115
PNG
(CHEMBL3122118)
Show SMILES CNc1nc(Nc2cnn(c2Cl)C2(CC2)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C13H11ClF3N7/c1-19-10-7(13(15,16)17)4-20-11(23-10)22-8-5-21-24(9(8)14)12(6-18)2-3-12/h4-5H,2-3H2,1H3,(H2,19,20,22,23)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
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