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5U6I
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BU of 5u6i by Molmil
Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity
Descriptor: 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W.
Deposit date:2016-12-08
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
8E81
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BU of 8e81 by Molmil
Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25
Descriptor: (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2022-08-25
Release date:2023-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
8E80
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BU of 8e80 by Molmil
Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14
Descriptor: 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2022-08-25
Release date:2023-02-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
8SIX
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BU of 8six by Molmil
Structure of Compound 13 bound to the CHK1 10-point mutant
Descriptor: (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2023-04-17
Release date:2023-11-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
8SIV
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BU of 8siv by Molmil
Structure of Compound 2 bound to the CHK1 10-point mutant
Descriptor: N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2023-04-17
Release date:2023-11-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.759 Å)
Cite:Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
8SIW
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BU of 8siw by Molmil
Structure of Compound 5 bound to the CHK1 10-point mutant
Descriptor: (1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2023-04-17
Release date:2023-11-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.877 Å)
Cite:Discovery of MK-1468: A Potent, Kinome-Selective, Brain-Penetrant Amidoisoquinoline LRRK2 Inhibitor for the Potential Treatment of Parkinson's Disease.
J.Med.Chem., 66, 2023
7SUF
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BU of 7suf by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 06
Descriptor: 1,2-ETHANEDIOL, 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUH
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BU of 7suh by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 15
Descriptor: 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUI
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BU of 7sui by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22
Descriptor: (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.119 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUG
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BU of 7sug by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09
Descriptor: 1,2-ETHANEDIOL, 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7SUJ
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BU of 7suj by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24
Descriptor: (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol, Serine/threonine-protein kinase Chk1
Authors:Palte, R.L.
Deposit date:2021-11-17
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
7MCK
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BU of 7mck by Molmil
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18
Descriptor: N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1
Authors:Palte, R.
Deposit date:2021-04-02
Release date:2021-06-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Rsc Med Chem, 12, 2021

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