3IPS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ips by Molmil](/molmil-images/mine/3ips) | X-ray structure of benzisoxazole synthetic agonist bound to the LXR-alpha | Descriptor: | Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, SULFATE ION, ... | Authors: | Fradera, X, Vu, D, Nimz, O, Skene, R, Hosfield, D, Wijnands, R, Cooke, A.J, Haunso, A, King, A, Bennet, D.J, McGuire, R, Uitdehaag, J.C.M. | Deposit date: | 2009-08-18 | Release date: | 2010-06-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling. J.Mol.Biol., 399, 2010
|
|
3IPU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ipu by Molmil](/molmil-images/mine/3ipu) | X-ray structure of benzisoxazole urea synthetic agonist bound to the LXR-alpha | Descriptor: | 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | Authors: | Fradera, X, Vu, D, Nimz, O, Skene, R, Hosfield, D, Wijnands, R, Cooke, A.J, Haunso, A, King, A, Bennet, D.J, McGuire, R, Uitdehaag, J.C.M. | Deposit date: | 2009-08-18 | Release date: | 2010-06-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling. J.Mol.Biol., 399, 2010
|
|
3IPQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ipq by Molmil](/molmil-images/mine/3ipq) | X-ray structure of GW3965 synthetic agonist bound to the LXR-alpha | Descriptor: | Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, SULFATE ION, ... | Authors: | Fradera, X, Vu, D, Nimz, O, Skene, R, Hosfield, D, Wijnands, R, Cooke, A.J, Haunso, A, King, A, Bennet, D.J, McGuire, R, Uitdehaag, J.C.M. | Deposit date: | 2009-08-18 | Release date: | 2010-06-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling. J.Mol.Biol., 399, 2010
|
|
7SUF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7suf by Molmil](/molmil-images/mine/7suf) | 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
|
|
7SUJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7suj by Molmil](/molmil-images/mine/7suj) | 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
|
|
7SUH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7suh by Molmil](/molmil-images/mine/7suh) | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sui by Molmil](/molmil-images/mine/7sui) | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sug by Molmil](/molmil-images/mine/7sug) | 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
|
|
5HJS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hjs by Molmil](/molmil-images/mine/5hjs) | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | Authors: | Parthasarathy, G, Klein, D. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
|
|
5HJP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5hjp by Molmil](/molmil-images/mine/5hjp) | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | Authors: | Parthasarathy, G, Klein, D. | Deposit date: | 2016-01-13 | Release date: | 2016-04-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease. J.Med.Chem., 59, 2016
|
|
5IVT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ivt by Molmil](/molmil-images/mine/5ivt) | Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium | Descriptor: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide, ACETATE ION, CHLORIDE ION, ... | Authors: | Su, H.P. | Deposit date: | 2016-03-21 | Release date: | 2016-05-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group. Acs Med.Chem.Lett., 7, 2016
|
|
5IVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ivr by Molmil](/molmil-images/mine/5ivr) | |
5IVQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ivq by Molmil](/molmil-images/mine/5ivq) | |
5IVS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ivs by Molmil](/molmil-images/mine/5ivs) | |
8SIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8siv by Molmil](/molmil-images/mine/8siv) | 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
|
|
8SIX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8six by Molmil](/molmil-images/mine/8six) | 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
|
|
8SIW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8siw by Molmil](/molmil-images/mine/8siw) | 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
|
|
8S8C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8s8c by Molmil](/molmil-images/mine/8s8c) | Structure of Kras in complex with inhibitor MK-1084 | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Day, P.J, Cleasby, A. | Deposit date: | 2024-03-06 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor. J.Med.Chem., 2024
|
|
6X5Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6x5y by Molmil](/molmil-images/mine/6x5y) | IDO1 in complex with compound 4 | Descriptor: | 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A, Lammens, A. | Deposit date: | 2020-05-27 | Release date: | 2021-06-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors To Be Published
|
|
6NM4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nm4 by Molmil](/molmil-images/mine/6nm4) | Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor | Descriptor: | 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane, Histone-lysine N-methyltransferase PRDM9, S-ADENOSYLMETHIONINE, ... | Authors: | Ivanochko, D, Halabelian, L, Fischer, C, Sanders, J.M, Kattar, S.D, Brown, P.J, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | Deposit date: | 2019-01-10 | Release date: | 2019-02-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of a chemical probe for PRDM9. Nat Commun, 10, 2019
|
|
3OVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ovx by Molmil](/molmil-images/mine/3ovx) | |
3OVZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ovz by Molmil](/molmil-images/mine/3ovz) | Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead | Descriptor: | Cathepsin K, N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide, SULFATE ION | Authors: | Fradera, X, van Zeeland, M, Uitdehaag, J.C.M. | Deposit date: | 2010-09-17 | Release date: | 2010-12-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
|
|
3N3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3n3g by Molmil](/molmil-images/mine/3n3g) | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important | Descriptor: | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine, 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile, Cathepsin S, ... | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2010-05-20 | Release date: | 2010-07-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important. Bioorg.Med.Chem.Lett., 20, 2010
|
|
7RRC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rrc by Molmil](/molmil-images/mine/7rrc) | IDO1 IN COMPLEX WITH COMPOUND 14 | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
|
|
7RRB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rrb by Molmil](/molmil-images/mine/7rrb) | IDO1 IN COMPLEX WITH COMPOUND 9 | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lesburg, C.A. | Deposit date: | 2021-08-09 | Release date: | 2022-03-16 | Last modified: | 2022-05-11 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem., 65, 2022
|
|