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Compile Data Set for Download or QSAR

Found 551 hits with Last Name = 'hirst' and Initial = 'k'   
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
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254931
PNG
(US9499542, 14 | US9675594, 14)
Show SMILES Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
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0.0600n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254931
PNG
(US9499542, 14 | US9675594, 14)
Show SMILES Cc1cccc(c1)-c1cc(Nc2ccn(C)n2)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
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0.100n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553757
PNG
(CHEMBL4746471)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4cc3OC(F)(F)F)cnc12
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0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254929
PNG
(US9499542, 12 | US9675594, 12)
Show SMILES Cc1cccc(c1)-c1cc(N)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
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0.5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM403740
PNG
(6-Chloro-7-((3-(cyclopropylmethyl)-7-methyl-3H-imi...)
Show SMILES CN1C(=O)COc2cc(Nc3cc(C)c4ncn(CC5CC5)c4n3)c(Cl)cc12
Show InChI InChI=1S/C20H20ClN5O2/c1-11-5-17(24-20-19(11)22-10-26(20)8-12-3-4-12)23-14-7-16-15(6-13(14)21)25(2)18(27)9-28-16/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,23,24)
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0.900n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553762
PNG
(CHEMBL4758608)
Show SMILES Cc1cc(Nc2ccc(cn2)-c2cnc3ncccn23)nc2n(CC3CC3)cnc12
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553764
PNG
(CHEMBL4749423)
Show SMILES Fc1cc(Nc2nc3n(CC4CC4)cnc3c(F)c2F)ccc1-n1ccnc1
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TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553761
PNG
(CHEMBL4756857)
Show SMILES Cc1nnc(o1)-c1ccc(Nc2cc(C)c3ncn(CC4CC4)c3n2)nc1
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TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254929
PNG
(US9499542, 12 | US9675594, 12)
Show SMILES Cc1cccc(c1)-c1cc(N)nc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553754
PNG
(CHEMBL4746482)
Show SMILES CN1C(=O)COc2cc(Nc3cc(c4ncn(CC5CC5)c4n3)C(F)(F)F)cnc12
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553763
PNG
(CHEMBL4785208)
Show SMILES Cc1cc(Nc2ccc(cn2)-n2ccnc2)nc2n(CC3CC3)cnc12
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254928
PNG
(US9499542, 11 | US9675594, 11)
Show SMILES Nc1cc(-c2ccccc2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C14H10N4/c15-7-10-8-17-14-13(10)11(6-12(16)18-14)9-4-2-1-3-5-9/h1-6,8H,(H3,16,17,18)
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3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254919
PNG
(US9499542, 2 | US9675594, 2)
Show SMILES Cc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H11N3/c1-10-3-2-4-11(7-10)13-5-6-17-15-14(13)12(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)
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4n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553760
PNG
(CHEMBL4757188)
Show SMILES FC(F)(F)c1cc(Nc2ccc(nc2)-n2cnc(Cl)c2)nc2n(cnc12)C1CC1
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553753
PNG
(CHEMBL4799496)
Show SMILES CN1C(=O)COc2cc(Nc3cc(C)c4ncn(CC5CC5)c4n3)cnc12
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400239
PNG
(7-((1-(2-Cyclopropylethyl)-5-fluoro-1H-benzo[d]imi...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CCC5CC5)cnc4cc3F)cnc12
Show InChI InChI=1S/C20H20FN5O2/c1-25-19(27)10-28-18-6-13(9-22-20(18)25)24-15-8-17-16(7-14(15)21)23-11-26(17)5-4-12-2-3-12/h6-9,11-12,24H,2-5,10H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254918
PNG
(US9499542, 1 | US9675594, 1)
Show SMILES COc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H11N3O/c1-19-12-4-2-3-10(7-12)13-5-6-17-15-14(13)11(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)
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6n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254918
PNG
(US9499542, 1 | US9675594, 1)
Show SMILES COc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H11N3O/c1-19-12-4-2-3-10(7-12)13-5-6-17-15-14(13)11(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)
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6n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type LRRK2 phosphorylation at ser935 transfected in HEK293 cells after 48 hrs by in-cell Western assay


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400243
PNG
(6-((3-(Cyclopropylmethyl)-7-methyl-3H-imidazo[4,5-...)
Show SMILES CN1C(=O)COc2nc(Nc3cc(C)c4ncn(CC5CC5)c4n3)ccc12
Show InChI InChI=1S/C19H20N6O2/c1-11-7-15(22-18-17(11)20-10-25(18)8-12-3-4-12)21-14-6-5-13-19(23-14)27-9-16(26)24(13)2/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,21,22,23)
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6.40n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400238
PNG
(7-((1-((3,3-Difluorocyclobutyl)methyl)-5-fluoro-1H...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC(F)(F)C5)cnc4cc3F)cnc12
Show InChI InChI=1S/C20H18F3N5O2/c1-27-18(29)9-30-17-2-12(7-24-19(17)27)26-14-4-16-15(3-13(14)21)25-10-28(16)8-11-5-20(22,23)6-11/h2-4,7,10-11,26H,5-6,8-9H2,1H3
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6.70n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553759
PNG
(CHEMBL4760677)
Show SMILES Cc1cc(Nc2ccc(cn2)-c2ccncc2)nc2n(cnc12)C1CC1
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TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM400240
PNG
(7-((1-(Cyclopropylmethyl)-5-fluoro-4-methyl-1H-ben...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4c(C)c3F)cnc12
Show InChI InChI=1S/C20H20FN5O2/c1-11-18(21)14(6-15-19(11)23-10-26(15)8-12-3-4-12)24-13-5-16-20(22-7-13)25(2)17(27)9-28-16/h5-7,10,12,24H,3-4,8-9H2,1-2H3
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7n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50526866
PNG
(CHEMBL4581355)
Show SMILES Cc1c(F)c(Nc2ccc(cn2)-c2cn(C)cn2)cc2n(CC3CC3)cnc12
Show InChI InChI=1S/C21H21FN6/c1-13-20(22)16(7-18-21(13)25-12-28(18)9-14-3-4-14)26-19-6-5-15(8-23-19)17-10-27(2)11-24-17/h5-8,10-12,14H,3-4,9H2,1-2H3,(H,23,26)
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8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553765
PNG
(CHEMBL4754539)
Show SMILES Cc1c(F)c(Nc2ccc(nc2)-n2ccnc2)nc2n(CC3CC3)cnc12
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9n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553747
PNG
(CHEMBL4753738)
Show SMILES CN1C(=O)C(F)(F)Oc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc12
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11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553749
PNG
(CHEMBL4761336)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ncc12
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11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400240
PNG
(7-((1-(Cyclopropylmethyl)-5-fluoro-4-methyl-1H-ben...)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4c(C)c3F)cnc12
Show InChI InChI=1S/C20H20FN5O2/c1-11-18(21)14(6-15-19(11)23-10-26(15)8-12-3-4-12)24-13-5-16-20(22-7-13)25(2)17(27)9-28-16/h5-7,10,12,24H,3-4,8-9H2,1-2H3
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US Patent
11.8n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254928
PNG
(US9499542, 11 | US9675594, 11)
Show SMILES Nc1cc(-c2ccccc2)c2c(c[nH]c2n1)C#N
Show InChI InChI=1S/C14H10N4/c15-7-10-8-17-14-13(10)11(6-12(16)18-14)9-4-2-1-3-5-9/h1-6,8H,(H3,16,17,18)
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12n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553758
PNG
(CHEMBL4800521)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4cc3F)cnc12
PDB

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12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50250336
PNG
(CHEMBL4068861)
Show SMILES Oc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
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13n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254919
PNG
(US9499542, 2 | US9675594, 2)
Show SMILES Cc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C15H11N3/c1-10-3-2-4-11(7-10)13-5-6-17-15-14(13)12(8-16)9-18-15/h2-7,9H,1H3,(H,17,18)
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13n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553756
PNG
(CHEMBL4785991)
Show SMILES CN1C(=O)COc2cc(Nc3nc(C)c4ncn(CC5CC5)c4n3)cnc12
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14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM400242
PNG
(N-(6-(1H-Imidazol-1-yl)pyridin-3-yl)-3-(cyclopropy...)
Show SMILES Cc1cc(Nc2ccc(nc2)-n2ccnc2)nc2n(CC3CC3)cnc12
Show InChI InChI=1S/C19H19N7/c1-13-8-16(24-19-18(13)22-12-26(19)10-14-2-3-14)23-15-4-5-17(21-9-15)25-7-6-20-11-25/h4-9,11-12,14H,2-3,10H2,1H3,(H,23,24)
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15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553745
PNG
(CHEMBL4785872)
Show SMILES CN1C(=O)CCc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc12
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16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553755
PNG
(CHEMBL4794600)
Show SMILES CN1C(=O)COc2cc(Nc3ncc4ncn(CC5CC5)c4n3)cnc12
PDB

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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553741
PNG
(CHEMBL4748984)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc12
PDB

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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553746
PNG
(CHEMBL4764668)
Show SMILES CC1Oc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc2N(C)C1=O
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400242
PNG
(N-(6-(1H-Imidazol-1-yl)pyridin-3-yl)-3-(cyclopropy...)
Show SMILES Cc1cc(Nc2ccc(nc2)-n2ccnc2)nc2n(CC3CC3)cnc12
Show InChI InChI=1S/C19H19N7/c1-13-8-16(24-19-18(13)22-12-26(19)10-14-2-3-14)23-15-4-5-17(21-9-15)25-7-6-20-11-25/h4-9,11-12,14H,2-3,10H2,1H3,(H,23,24)
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18.4n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553752
PNG
(CHEMBL4796770)
Show SMILES CN1C(=O)COc2cc(Nc3ccc4ncn(CC5CC5)c4n3)cnc12
PDB

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19n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50250338
PNG
(CHEMBL4077186)
Show SMILES N#Cc1c[nH]c2nccc(-c3ccccc3)c12
Show InChI InChI=1S/C14H9N3/c15-8-11-9-17-14-13(11)12(6-7-16-14)10-4-2-1-3-5-10/h1-7,9H,(H,16,17)
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23n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human wild type LRRK2 phosphorylation at ser935 transfected in HEK293 cells after 48 hrs by in-cell Western assay


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50250338
PNG
(CHEMBL4077186)
Show SMILES N#Cc1c[nH]c2nccc(-c3ccccc3)c12
Show InChI InChI=1S/C14H9N3/c15-8-11-9-17-14-13(11)12(6-7-16-14)10-4-2-1-3-5-10/h1-7,9H,(H,16,17)
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23n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50250344
PNG
(CHEMBL4088961)
Show SMILES Clc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C14H8ClN3/c15-11-3-1-2-9(6-11)12-4-5-17-14-13(12)10(7-16)8-18-14/h1-6,8H,(H,17,18)
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23n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400234
PNG
(7-((1-(Cyclopropylmethyl)-1H-imidazo[4,5-b]pyrazin...)
Show SMILES CN1C(=O)COc2cc(Nc3cnc4ncn(CC5CC5)c4n3)ccc12
Show InChI InChI=1S/C18H18N6O2/c1-23-13-5-4-12(6-14(13)26-9-16(23)25)21-15-7-19-17-18(22-15)24(10-20-17)8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)
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24n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50250336
PNG
(CHEMBL4068861)
Show SMILES Oc1cccc(c1)-c1ccnc2[nH]cc(C#N)c12
Show InChI InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
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27n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrat...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM254921
PNG
(US9499542, 4 | US9675594, 4)
Show SMILES N#Cc1c[nH]c2nccc(-c3ccsc3)c12
Show InChI InChI=1S/C12H7N3S/c13-5-9-6-15-12-11(9)10(1-3-14-12)8-2-4-16-7-8/h1-4,6-7H,(H,14,15)
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31n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate af...


J Med Chem 60: 8945-8962 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01186
BindingDB Entry DOI: 10.7270/Q2BR8VMR
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400241
PNG
(7-((3-(Cyclopropylmethyl)-3H-imidazo[4,5-b]pyridin...)
Show SMILES CN1C(=O)COc2ncc(Nc3ccc4ncn(CC5CC5)c4n3)cc12
Show InChI InChI=1S/C18H18N6O2/c1-23-14-6-12(7-19-18(14)26-9-16(23)25)21-15-5-4-13-17(22-15)24(10-20-13)8-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)
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34.6n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553750
PNG
(CHEMBL4761610)
Show SMILES CN1C(=O)COc2cc(Nc3cc4n(CC5CC5)cnc4cn3)cnc12
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38n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400236
PNG
(7-((9-(Cyclopropylmethyl)-9H-purin-2-yl)amino)-4-(...)
Show SMILES COCCN1C(=O)COc2cc(Nc3ncc4ncn(CC5CC5)c4n3)ccc12
Show InChI InChI=1S/C20H22N6O3/c1-28-7-6-26-16-5-4-14(8-17(16)29-11-18(26)27)23-20-21-9-15-19(24-20)25(12-22-15)10-13-2-3-13/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,23,24)
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38n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5


(Homo sapiens (Human))
BDBM400233
PNG
(4-Cyclopropyl-7-((1-(cyclopropylmethyl)-1H-imidazo...)
Show SMILES O=C1COc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc2N1C1CC1
Show InChI InChI=1S/C21H21N5O2/c27-21-11-28-19-7-14(3-6-17(19)26(21)15-4-5-15)24-20-8-18-16(9-22-20)23-12-25(18)10-13-1-2-13/h3,6-9,12-13,15H,1-2,4-5,10-11H2,(H,22,24)
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38.8n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

US Patent


Assay Description
The GABAAα5/β3/γ2 protein used for the Scintillation Proximity Assay was derived from membranes produced from HEK293 GABAA α5/ ...


US Patent US10016439 (2018)


BindingDB Entry DOI: 10.7270/Q2NC63J0
More data for this
Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50553742
PNG
(CHEMBL4759403)
Show SMILES O=C1COc2cc(Nc3cc4n(CC5CC5)cnc4cn3)ccc2N1
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42n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127536
BindingDB Entry DOI: 10.7270/Q2MW2MSP
More data for this
Ligand-Target Pair
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