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Compile Data Set for Download or QSAR

Found 1905 hits of ic50 data for polymerid = 350,5758   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50512318
PNG
(CHEMBL4546504)
Show SMILES C[C@@H](Oc1cc(ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(=O)N(C)C)C(F)(F)F
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n/an/a 0.00100n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system usi...


J Med Chem 62: 4401-4410 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01869
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50512318
PNG
(CHEMBL4546504)
Show SMILES C[C@@H](Oc1cc(ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(=O)N(C)C)C(F)(F)F
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n/an/a 0.00100n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as...


J Med Chem 62: 4401-4410 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01869
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM282619
PNG
(US9884828, 2-114)
Show SMILES CN(C)C(=O)c1ccc(cc1)-c1ccc2cc(nnc2c1)C(N)=O
Show InChI InChI=1S/C18H16N4O2/c1-22(2)18(24)12-5-3-11(4-6-12)13-7-8-14-10-16(17(19)23)21-20-15(14)9-13/h3-10H,1-2H3,(H2,19,23)
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n/an/a 0.5n/an/an/an/a7.525



Imago Pharmaceuticals Inc

US Patent


Assay Description
Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using v...


US Patent US9884828 (2018)


BindingDB Entry DOI: 10.7270/Q2NG4SNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239190
PNG
(US9416126, A15)
Show SMILES CC(C)N1CCN(CC1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C22H26N8/c1-15(2)29-6-8-30(9-7-29)21-11-20(23-14-24-21)22-18-10-16(4-5-19(18)26-27-22)17-12-25-28(3)13-17/h4-5,10-15H,6-9H2,1-3H3,(H,26,27)
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n/an/a 0.730n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239542
PNG
(US9416126, U26)
Show SMILES COc1ccncc1-c1ccc2[nH]nc(-c3cc(ncn3)N3C[C@H](C)O[C@H](C)C3)c2c1
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n/an/a 0.75n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239082
PNG
(US9416126, A8)
Show SMILES CCN1CCN(CC1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C21H24N8/c1-3-28-6-8-29(9-7-28)20-11-19(22-14-23-20)21-17-10-15(4-5-18(17)25-26-21)16-12-24-27(2)13-16/h4-5,10-14H,3,6-9H2,1-2H3,(H,25,26)
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n/an/a 0.760n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well b...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50535645
PNG
(CHEMBL4553532)
Show SMILES CC(C)(O)[C@@H]1CCN(C1)c1cc(ncn1)-n1ncc2ccc(cc12)C1(CC2(CC2)C1)C#N
Show InChI InChI=1S/C25H28N6O/c1-23(2,32)19-5-8-30(12-19)21-10-22(28-16-27-21)31-20-9-18(4-3-17(20)11-29-31)25(15-26)13-24(14-25)6-7-24/h3-4,9-11,16,19,32H,5-8,12-14H2,1-2H3/t19-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Therachem Research Medilab, LLC.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition...


ACS Med Chem Lett 10: 846-847 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00216
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50508758
PNG
(CHEMBL4460909)
Show SMILES CN1CC(n2c(Cn3cc(C)nn3)nc3cnc4ccc(Cl)cc4c23)C(F)(F)C1
Show InChI InChI=1S/C19H18ClF2N7/c1-11-7-28(26-25-11)9-17-24-15-6-23-14-4-3-12(20)5-13(14)18(15)29(17)16-8-27(2)10-19(16,21)22/h3-7,16H,8-10H2,1-2H3
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n/an/a 0.940n/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substr...


ACS Med Chem Lett 10: 148-149 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00654
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239540
PNG
(US9416126, U24)
Show SMILES CC(C)N1CCN(CC1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C21H24N8/c1-14(2)28-5-7-29(8-6-28)20-10-19(22-13-23-20)21-17-9-15(16-11-24-25-12-16)3-4-18(17)26-27-21/h3-4,9-14H,5-8H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 0.960n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50535646
PNG
(CHEMBL4559776)
Show SMILES CC1(O)CC2(CN(C2)c2cc(ncn2)-n2ncc3ccc(cc23)C2(CC3(CC3)C2)C#N)C1
Show InChI InChI=1S/C25H26N6O/c1-22(32)9-24(10-22)14-30(15-24)20-7-21(28-16-27-20)31-19-6-18(3-2-17(19)8-29-31)25(13-26)11-23(12-25)4-5-23/h2-3,6-8,16,32H,4-5,9-12,14-15H2,1H3
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Therachem Research Medilab, LLC.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition...


ACS Med Chem Lett 10: 846-847 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00216
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged LRRK2 after 1 hr by TR-FRET assay


Bioorg Med Chem Lett 23: 3690-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.086
BindingDB Entry DOI: 10.7270/Q27P90SD
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50428717
PNG
(CHEMBL2333127 | US9884828, 2-37)
Show SMILES CC[C@@H](C)Nc1c(nnc2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O)C(N)=O
Show InChI InChI=1S/C20H22N4O3S/c1-4-12(2)22-18-16-10-7-14(11-17(16)23-24-19(18)20(21)25)13-5-8-15(9-6-13)28(3,26)27/h5-12H,4H2,1-3H3,(H2,21,25)(H,22,23)/t12-/m1/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...


Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50428716
PNG
(CHEMBL2333128 | US9884828, 2-41)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O)C(N)=O)C1CC1
Show InChI InChI=1S/C21H22N4O3S/c1-12(13-3-4-13)23-19-17-10-7-15(11-18(17)24-25-20(19)21(22)26)14-5-8-16(9-6-14)29(2,27)28/h5-13H,3-4H2,1-2H3,(H2,22,26)(H,23,24)/t12-/m1/s1
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...


Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50428701
PNG
(CHEMBL2333115 | US9884828, 2-127)
Show SMILES CC(C)Nc1c(nnc2ccc(cc12)-c1cn[nH]c1)C(N)=O
Show InChI InChI=1S/C15H16N6O/c1-8(2)19-13-11-5-9(10-6-17-18-7-10)3-4-12(11)20-21-14(13)15(16)22/h3-8H,1-2H3,(H2,16,22)(H,17,18)(H,19,20)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...


Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM282670
PNG
(US9884828, 9-213)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1ccc(cc1)N1CCOC1=O)C(N)=O)C1CC1
Show InChI InChI=1S/C23H23N5O3/c1-13(14-2-3-14)25-20-18-9-6-16(12-19(18)26-27-21(20)22(24)29)15-4-7-17(8-5-15)28-10-11-31-23(28)30/h4-9,12-14H,2-3,10-11H2,1H3,(H2,24,29)(H,25,26)/t13-/m1/s1
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n/an/a 1n/an/an/an/a7.525



Imago Pharmaceuticals Inc

US Patent


Assay Description
Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using v...


US Patent US9884828 (2018)


BindingDB Entry DOI: 10.7270/Q2NG4SNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM282625
PNG
(US9884828, 2-120)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1ccc2CC(=O)Nc2c1)C(N)=O)C1CC1
Show InChI InChI=1S/C22H21N5O2/c1-11(12-2-3-12)24-20-16-7-6-14(9-18(16)26-27-21(20)22(23)29)13-4-5-15-10-19(28)25-17(15)8-13/h4-9,11-12H,2-3,10H2,1H3,(H2,23,29)(H,24,26)(H,25,28)/t11-/m1/s1
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Imago Pharmaceuticals Inc

US Patent


Assay Description
Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using v...


US Patent US9884828 (2018)


BindingDB Entry DOI: 10.7270/Q2NG4SNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM282616
PNG
(US9884828, 2-111)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1cccc(c1)S(C)(=O)=O)C(N)=O)C1CC1
Show InChI InChI=1S/C21H22N4O3S/c1-12(13-6-7-13)23-19-17-9-8-15(11-18(17)24-25-20(19)21(22)26)14-4-3-5-16(10-14)29(2,27)28/h3-5,8-13H,6-7H2,1-2H3,(H2,22,26)(H,23,24)/t12-/m1/s1
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Imago Pharmaceuticals Inc

US Patent


Assay Description
Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using v...


US Patent US9884828 (2018)


BindingDB Entry DOI: 10.7270/Q2NG4SNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM282606
PNG
(US9884828, 2-101)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1cnn(C)c1)C(N)=O)C1CC1
Show InChI InChI=1S/C18H20N6O/c1-10(11-3-4-11)21-16-14-6-5-12(13-8-20-24(2)9-13)7-15(14)22-23-17(16)18(19)25/h5-11H,3-4H2,1-2H3,(H2,19,25)(H,21,22)/t10-/m1/s1
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Imago Pharmaceuticals Inc

US Patent


Assay Description
Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using v...


US Patent US9884828 (2018)


BindingDB Entry DOI: 10.7270/Q2NG4SNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(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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H. Lundbeck A/S

US Patent


Assay Description
LRRK2 kinase activity is measured using a LanthaScreen kinase activity assay available from Invitrogen (Life Technologies Corporation). The assay is ...


US Patent US9499542 (2016)


BindingDB Entry DOI: 10.7270/Q22N516S
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50535648
PNG
(CHEMBL4450014)
Show SMILES C[C@H]1CN(CCN1C1COC1)c1cc(ncn1)-n1ncc2ccc(cc12)C1(CC2(CC2)C1)C#N
Show InChI InChI=1S/C26H29N7O/c1-18-11-31(6-7-32(18)21-12-34-13-21)23-9-24(29-17-28-23)33-22-8-20(3-2-19(22)10-30-33)26(16-27)14-25(15-26)4-5-25/h2-3,8-10,17-18,21H,4-7,11-15H2,1H3/t18-/m0/s1
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Therachem Research Medilab, LLC.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged truncated human LRRK2 G2019S mutant pre-incubated for 15 mins before fluorescein-labeled peptide substrate LRRKtide addition...


ACS Med Chem Lett 10: 846-847 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00216
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239234
PNG
(US9416126, D50)
Show SMILES CC(C)Oc1cc2c(n[nH]c2cc1F)-c1cc(ncn1)N1CCN(C)[C@@H](C)C1
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n/an/a 1.20n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239539
PNG
(US9416126, U23)
Show SMILES COc1ccncc1-c1ccc2[nH]nc(-c3cc(ncn3)N3CCN(CC3)C(C)C)c2c1
Show InChI InChI=1S/C24H27N7O/c1-16(2)30-8-10-31(11-9-30)23-13-21(26-15-27-23)24-18-12-17(4-5-20(18)28-29-24)19-14-25-7-6-22(19)32-3/h4-7,12-16H,8-11H2,1-3H3,(H,28,29)
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n/an/a 1.26n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50436423
PNG
(CHEMBL2397014)
Show SMILES COc1cc(ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1
Show InChI InChI=1S/C22H25FN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)
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n/an/a 1.30n/an/an/an/an/an/a



CHARLES RIVER DISCOVERY RESEARCH SERVICES UK LIMITED

Curated by ChEMBL


Assay Description
Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr


Bioorg Med Chem Lett 27: 2520-2527 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.098
BindingDB Entry DOI: 10.7270/Q2474D0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239235
PNG
(US9416126, D51)
Show SMILES CC(C)Oc1cc2c(n[nH]c2cc1F)-c1cc(ncn1)N1CCN(C)[C@H](C)C1
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n/an/a 1.30n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239256
PNG
(US9416126, D72)
Show SMILES CC(C)Oc1cc2c(n[nH]c2cc1F)-c1cc(ncn1)N1C[C@H](C)N(C)[C@H](C)C1
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n/an/a 1.33n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239543
PNG
(US9416126, U27)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cn[nH]c1
Show InChI InChI=1S/C20H19N7O/c1-12-9-27(10-13(2)28-12)19-6-18(21-11-22-19)20-16-5-14(15-7-23-24-8-15)3-4-17(16)25-26-20/h3-8,11-13H,9-10H2,1-2H3/t12-,13+
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n/an/a 1.35n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239186
PNG
(US9416126, A11)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1
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n/an/a 1.40n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239544
PNG
(US9416126, U28)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1ccn[nH]1
Show InChI InChI=1S/C20H19N7O/c1-12-9-27(10-13(2)28-12)19-8-18(21-11-22-19)20-15-7-14(16-5-6-23-24-16)3-4-17(15)25-26-20/h3-8,11-13H,9-10H2,1-2H3/b16-14-/t12-,13+
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n/an/a 1.44n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239484
PNG
(US9416126, P16)
Show SMILES COCCn1cc(cn1)-c1ccc2[nH]nc(-c3cc(ncn3)N3CCOCC3)c2c1
Show InChI InChI=1S/C21H23N7O2/c1-29-7-6-28-13-16(12-24-28)15-2-3-18-17(10-15)21(26-25-18)19-11-20(23-14-22-19)27-4-8-30-9-5-27/h2-3,10-14H,4-9H2,1H3,(H,25,26)
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n/an/a 1.5n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239536
PNG
(US9416126, U20)
Show SMILES COc1ccncc1-c1ccc2[nH]nc(-c3cc(ncn3)N3CCN(CC3)S(C)(=O)=O)c2c1
Show InChI InChI=1S/C22H23N7O3S/c1-32-20-5-6-23-13-17(20)15-3-4-18-16(11-15)22(27-26-18)19-12-21(25-14-24-19)28-7-9-29(10-8-28)33(2,30)31/h3-6,11-14H,7-10H2,1-2H3,(H,26,27)
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n/an/a 1.58n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239527
PNG
(US9416126, U11)
Show SMILES CC1(C)CC(=O)C=C(C1)c1ccc2[nH]nc(-c3cc(ncn3)N3CCOCC3)c2c1
Show InChI InChI=1S/C23H25N5O2/c1-23(2)12-16(9-17(29)13-23)15-3-4-19-18(10-15)22(27-26-19)20-11-21(25-14-24-20)28-5-7-30-8-6-28/h3-4,9-11,14H,5-8,12-13H2,1-2H3,(H,26,27)
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n/an/a 1.63n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239255
PNG
(US9416126, D71)
Show SMILES COCCN1CCN(CC1=O)c1cc(ncn1)-c1n[nH]c2cc(F)c(OC(C)C)cc12
Show InChI InChI=1S/C21H25FN6O3/c1-13(2)31-18-8-14-16(9-15(18)22)25-26-21(14)17-10-19(24-12-23-17)28-5-4-27(6-7-30-3)20(29)11-28/h8-10,12-13H,4-7,11H2,1-3H3,(H,25,26)
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n/an/a 1.63n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239533
PNG
(US9416126, U17)
Show SMILES O=C1CCCC(=C1)c1ccc2[nH]nc(-c3cc(ncn3)N3CCOCC3)c2c1
Show InChI InChI=1S/C21H21N5O2/c27-16-3-1-2-14(10-16)15-4-5-18-17(11-15)21(25-24-18)19-12-20(23-13-22-19)26-6-8-28-9-7-26/h4-5,10-13H,1-3,6-9H2,(H,24,25)
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n/an/a 1.63n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239246
PNG
(US9416126, D62)
Show SMILES CC(C)Oc1cc2c(n[nH]c2cc1F)-c1cc(ncn1)N1CCN(CCO)CC1
Show InChI InChI=1S/C20H25FN6O2/c1-13(2)29-18-9-14-16(10-15(18)21)24-25-20(14)17-11-19(23-12-22-17)27-5-3-26(4-6-27)7-8-28/h9-13,28H,3-8H2,1-2H3,(H,24,25)
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n/an/a 1.65n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human LRRK2 using RLGRDKYKTLRQIRQ as substrate by [gamma-33P]-ATP assay


Eur J Med Chem 161: 456-467 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.052
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239300
PNG
(US9416126, H5)
Show SMILES COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(ncn3)N3C[C@H](C)O[C@H](C)C3)c2c1
PDB

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n/an/a 1.70n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239529
PNG
(US9416126, U13)
Show SMILES COc1ccncc1-c1ccc2[nH]nc(-c3cc(ncn3)N3CCOCC3)c2c1
Show InChI InChI=1S/C21H20N6O2/c1-28-19-4-5-22-12-16(19)14-2-3-17-15(10-14)21(26-25-17)18-11-20(24-13-23-18)27-6-8-29-9-7-27/h2-5,10-13H,6-9H2,1H3,(H,25,26)
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n/an/a 1.72n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239500
PNG
(US9416126, Q14)
Show SMILES COCCn1cc(cn1)-c1ccc2[nH]nc(-c3cc(ncn3)N3C[C@H](C)O[C@H](C)C3)c2c1
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n/an/a 1.80n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239184
PNG
(US9416126, A9)
Show SMILES COCCOC1CCN(CC1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O2/c1-29-14-17(13-26-29)16-3-4-20-19(11-16)23(28-27-20)21-12-22(25-15-24-21)30-7-5-18(6-8-30)32-10-9-31-2/h3-4,11-15,18H,5-10H2,1-2H3,(H,27,28)
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n/an/a 1.87n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239399
PNG
(US9416126, M9)
Show SMILES C[C@@H]1CN(CCO1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1
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n/an/a 1.90n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50428703
PNG
(CHEMBL2333113 | US9884828, 2-100)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1ccncc1)C(N)=O)C1CC1
Show InChI InChI=1S/C19H19N5O/c1-11(12-2-3-12)22-17-15-5-4-14(13-6-8-21-9-7-13)10-16(15)23-24-18(17)19(20)25/h4-12H,2-3H2,1H3,(H2,20,25)(H,22,23)/t11-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970 to 2527 amino acid residues) (unknown origin) assessed as inhibition of biotinylated-LRRKtide phosphory...


Bioorg Med Chem Lett 23: 71-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.021
BindingDB Entry DOI: 10.7270/Q2930VHH
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50059318
PNG
(CHEMBL3393356 | US9156845, 78)
Show SMILES Fc1c(cccc1-c1c[nH]c2ncnc(N3CCOCC3)c12)C#N
Show InChI InChI=1S/C17H14FN5O/c18-15-11(8-19)2-1-3-12(15)13-9-20-16-14(13)17(22-10-21-16)23-4-6-24-7-5-23/h1-3,9-10H,4-7H2,(H,20,21,22)
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n/an/a 2n/an/an/an/a7.5n/a



Pfizer Inc

US Patent


Assay Description
LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incu...


US Patent US9156845 (2015)


BindingDB Entry DOI: 10.7270/Q2DB80MW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM282626
PNG
(US9884828, 2-121)
Show SMILES C[C@@H](Nc1c(nnc2cc(ccc12)-c1cccc2CC(=O)Nc12)C(N)=O)C1CC1
Show InChI InChI=1S/C22H21N5O2/c1-11(12-5-6-12)24-20-16-8-7-13(9-17(16)26-27-21(20)22(23)29)15-4-2-3-14-10-18(28)25-19(14)15/h2-4,7-9,11-12H,5-6,10H2,1H3,(H2,23,29)(H,24,26)(H,25,28)/t11-/m1/s1
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n/an/a 2n/an/an/an/a7.525



Imago Pharmaceuticals Inc

US Patent


Assay Description
Compounds as described herein (compounds of Formula I, e.g., compounds of the above Examples) are tested for their in vitro kinase activities using v...


US Patent US9884828 (2018)


BindingDB Entry DOI: 10.7270/Q2NG4SNW
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50507968
PNG
(CHEMBL4444153)
Show SMILES CC(C)n1cc(cn1)-c1n[nH]c2ccnc(OC3CCCCC3)c12
Show InChI InChI=1S/C18H23N5O/c1-12(2)23-11-13(10-20-23)17-16-15(21-22-17)8-9-19-18(16)24-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,21,22)
PDB

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UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



LifeArc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by ...


Bioorg Med Chem Lett 29: 668-673 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.058
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239180
PNG
(US9416126, A4)
Show SMILES Cn1cc(cn1)-c1ccc2[nH]nc(-c3cc(ncn3)N3CCOC4(CC4)C3)c2c1
Show InChI InChI=1S/C21H21N7O/c1-27-11-15(10-24-27)14-2-3-17-16(8-14)20(26-25-17)18-9-19(23-13-22-18)28-6-7-29-21(12-28)4-5-21/h2-3,8-11,13H,4-7,12H2,1H3,(H,25,26)
PDB

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UniChem
US Patent
n/an/a 2.01n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239309
PNG
(US9416126, H14)
Show SMILES COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(ncn3)N3CCC4(CCCO4)CC3)c2c1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.02n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239309
PNG
(US9416126, H14)
Show SMILES COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(ncn3)N3CCC4(CCCO4)CC3)c2c1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.02n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239187
PNG
(US9416126, A12)
Show SMILES COC1CCN(CC1)c1cc(ncn1)-c1n[nH]c2ccc(cc12)-c1cnn(C)c1
Show InChI InChI=1S/C21H23N7O/c1-27-12-15(11-24-27)14-3-4-18-17(9-14)21(26-25-18)19-10-20(23-13-22-19)28-7-5-16(29-2)6-8-28/h3-4,9-13,16H,5-8H2,1-2H3,(H,25,26)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.04n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239302
PNG
(US9416126, H7)
Show SMILES COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(ncn3)N3CCN(C)CC3)c2c1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.08n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM239251
PNG
(US9416126, D67)
Show SMILES COCCOC1CCN(CC1)c1cc(ncn1)-c1n[nH]c2cc(F)c(OC(C)C)cc12
Show InChI InChI=1S/C22H28FN5O3/c1-14(2)31-20-10-16-18(11-17(20)23)26-27-22(16)19-12-21(25-13-24-19)28-6-4-15(5-7-28)30-9-8-29-3/h10-15H,4-9H2,1-3H3,(H,26,27)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.10n/an/an/an/a8.525



Merck Sharp & Dohme Corp

US Patent


Assay Description
a) 400 nl of a 1:2.15 serial dilution of test compound(98 μM top assay concentration) is spotted via Labcyte Echo to certain wells in a 384 well...


US Patent US9416126 (2016)


BindingDB Entry DOI: 10.7270/Q2D50KV9
More data for this
Ligand-Target Pair
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