4OBA
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![BU of 4oba by Molmil](/molmil-images/mine/4oba) | Co-crystal structure of MDM2 with Inhibitor Compound 4 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-07 | Release date: | 2014-03-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4OCC
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![BU of 4occ by Molmil](/molmil-images/mine/4occ) | co-crystal structure of MDM2(17-111) in complex with compound 48 | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | Authors: | Huang, X. | Deposit date: | 2014-01-08 | Release date: | 2014-04-02 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4ODF
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![BU of 4odf by Molmil](/molmil-images/mine/4odf) | Co-Crystal Structure of MDM2 with Inhibitor Compound 47 | Descriptor: | 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2006 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4QO4
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![BU of 4qo4 by Molmil](/molmil-images/mine/4qo4) | |
4ODE
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![BU of 4ode by Molmil](/molmil-images/mine/4ode) | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | Descriptor: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | Deposit date: | 2014-01-10 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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8IYX
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![BU of 8iyx by Molmil](/molmil-images/mine/8iyx) | Cryo-EM structure of the GPR34 receptor in complex with the antagonist YL-365 | Descriptor: | 1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid, Probable G-protein coupled receptor 34,YL-365 | Authors: | Jia, G.W, Wang, X, Zhang, C.B, Dong, H.H, Su, Z.M. | Deposit date: | 2023-04-06 | Release date: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.34 Å) | Cite: | Cryo-EM structures of human GPR34 enable the identification of selective antagonists. Proc.Natl.Acad.Sci.USA, 120, 2023
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7SUF
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![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
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7SUJ
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![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
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7SUH
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![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
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7SUI
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![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
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7SUG
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![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
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3SHZ
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![BU of 3shz by Molmil](/molmil-images/mine/3shz) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.449 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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3SHY
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![BU of 3shy by Molmil](/molmil-images/mine/3shy) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.647 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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3SIE
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![BU of 3sie by Molmil](/molmil-images/mine/3sie) | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | Descriptor: | 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | Deposit date: | 2011-06-17 | Release date: | 2011-08-24 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem., 54, 2011
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7XUR
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![BU of 7xur by Molmil](/molmil-images/mine/7xur) | |
8IK0
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![BU of 8ik0 by Molmil](/molmil-images/mine/8ik0) | |
8IK3
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![BU of 8ik3 by Molmil](/molmil-images/mine/8ik3) | |
8SIV
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![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
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8SIX
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![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
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8SIW
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![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
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7CRZ
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![BU of 7crz by Molmil](/molmil-images/mine/7crz) | Crystal structure of human glucose transporter GLUT3 bound with C3361 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol, Solute carrier family 2, ... | Authors: | Yuan, Y.Y, Zhang, S, Wang, N, Jiang, X, Yan, N. | Deposit date: | 2020-08-14 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Orthosteric-allosteric dual inhibitors of PfHT1 as selective antimalarial agents. Proc.Natl.Acad.Sci.USA, 118, 2021
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7C2K
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![BU of 7c2k by Molmil](/molmil-images/mine/7c2k) | COVID-19 RNA-dependent RNA polymerase pre-translocated catalytic complex | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA (29-MER), ... | Authors: | Wang, Q, Gao, Y, Ji, W, Mu, A, Rao, Z. | Deposit date: | 2020-05-07 | Release date: | 2020-06-03 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.93 Å) | Cite: | Structural Basis for RNA Replication by the SARS-CoV-2 Polymerase. Cell, 182, 2020
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8HE4
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![BU of 8he4 by Molmil](/molmil-images/mine/8he4) | The structure of chitin deacetylase Pst_13661 from Puccinia striiformis f. sp. tritici | Descriptor: | Chitin deacetylase, ZINC ION, ~{N}-oxidanylnaphthalene-1-carboxamide | Authors: | Liu, L, Li, Y.C, Zhou, Y, Yang, Q. | Deposit date: | 2022-11-07 | Release date: | 2023-05-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Inhibition of chitin deacetylases to attenuate plant fungal diseases. Nat Commun, 14, 2023
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8HE2
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![BU of 8he2 by Molmil](/molmil-images/mine/8he2) | The structure of chitin deacetylase Pst_13661 from Puccinia striiformis f. sp. tritici | Descriptor: | Chitin deacetylase, ZINC ION, tert-butyl N-[3-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-3-oxidanylidene-propyl]carbamate | Authors: | Liu, L, Li, Y.C, Zhou, Y, Yang, Q. | Deposit date: | 2022-11-07 | Release date: | 2023-05-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Inhibition of chitin deacetylases to attenuate plant fungal diseases. Nat Commun, 14, 2023
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8HE1
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![BU of 8he1 by Molmil](/molmil-images/mine/8he1) | The structure of chitin deacetylase Pst_13661 from Puccinia striiformis f. sp. tritici | Descriptor: | BENZHYDROXAMIC ACID, Chitin deacetylase, ZINC ION | Authors: | Liu, L, Li, Y.C, Zhou, Y, Yang, Q. | Deposit date: | 2022-11-07 | Release date: | 2023-05-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Inhibition of chitin deacetylases to attenuate plant fungal diseases. Nat Commun, 14, 2023
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