5HG5
 
 | | EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
|
|
4G2L
 | | Human PDE9 in complex with selective compound | | Descriptor: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-07-12 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
|
|
2G8N
 | | Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | | Descriptor: | (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Drinkwater, N, Gee, C.L, Martin, J.L. | | Deposit date: | 2006-03-02 | | Release date: | 2006-09-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Comparison of the Binding of 3-Fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with Their Isosteric Sulfonamides to the Active Site of Phenylethanolamine N-Methyltransferase
J.Med.Chem., 49, 2006
|
|
6RQ5
 | | CYP121 in complex with 3,5-dimethyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
|
|
6RQ3
 | | CYP121 in complex with 2,6-dimethyl dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
|
|
3DCV
 | | Crystal structure of human Pim1 kinase complexed with 4-(4-hydroxy-3-methyl-phenyl)-6-phenylpyrimidin-2(1H)-one | | Descriptor: | 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Bellamacina, C.R, Shafer, C.M, Lindvall, M, Gesner, T.G, Yabannavar, A, Weiping, J, Song, L, Walter, A. | | Deposit date: | 2008-06-04 | | Release date: | 2008-08-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 4-(1H-indazol-5-yl)-6-phenylpyrimidin-2(1H)-one analogs as potent CDC7 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
6RQE
 | | CYP121 in complex with 3-acetylene dicyclotyrosine | | Descriptor: | 3-acetylene dicyclotyrosine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-Activity Relationships ofcyclo(l-Tyrosyl-l-tyrosine) Derivatives Binding toMycobacterium tuberculosisCYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
|
|
6RQ8
 | | CYP121 in complex with 3-iodo dicyclotyrosine | | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
|
|
5IFO
 | | X-ray structure of HSA-Myr-KP1019 | | Descriptor: | MYRISTIC ACID, RUTHENIUM ION, Serum albumin | | Authors: | Bijelic, A, Theiner, S, Keppler, B.K, Rompel, A. | | Deposit date: | 2016-02-26 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | X-ray Structure Analysis of Indazolium trans-[Tetrachlorobis(1H-indazole)ruthenate(III)] (KP1019) Bound to Human Serum Albumin Reveals Two Ruthenium Binding Sites and Provides Insights into the Drug Binding Mechanism.
J.Med.Chem., 59, 2016
|
|
4URY
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | GTPASE HRAS, N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
|
|
4US0
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 1-ETHYL-PYRROLIDINE-2,5-DIONE, GTPase HRas, Son of sevenless homolog 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
|
|
4URZ
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 1-[(4-aminophenyl)sulfonyl]piperidin-2-one, GTPASE HRAS, SON OF SEVENLESS HOMOLOG 1 | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
|
|
4URX
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 1-(4-bromobenzyl)pyrrolidine, 6-bromo-1H-indole, FORMIC ACID, ... | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
|
|
4URV
 | | The crystal structure of H-Ras and SOS in complex with ligands | | Descriptor: | 4-(4-BROMOPHENYL)PIPERIDIN-4-OL, FORMIC ACID, GTPASE HRAS, ... | | Authors: | Winter, J.J.G, Anderson, M, Blades, K, Brassington, C, Breeze, A.L, Chresta, C, Embrey, K, Fairley, G, Faulder, P, Finlay, M.R.V, Kettle, J.G, Nowak, T, Overman, R, Patel, S.J, Perkins, P, Spadola, L, Tart, J, Tucker, J, Wrigley, G. | | Deposit date: | 2014-07-02 | | Release date: | 2015-03-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
J.Med.Chem., 58, 2015
|
|
4G5G
 | | ef-tu (Escherichia coli) complexed with nvp-ldu796 | | Descriptor: | Elongation factor Tu 1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Palestrant, D. | | Deposit date: | 2012-07-17 | | Release date: | 2012-12-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Antibiotic optimization and chemical structure stabilization of thiomuracin A.
J.Med.Chem., 55, 2012
|
|
4G2J
 | | Human pde9 in complex with selective compound | | Descriptor: | 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-07-12 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
|
|
6RJL
 | | Fragment AZ-018 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide, TAZpS89 | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-04-27 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
|
|
6XZ8
 | | Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | | Descriptor: | Cytochrome P450 11B2, mitochondrial, HEME C, ... | | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | | Deposit date: | 2020-02-03 | | Release date: | 2020-06-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
|
|
6X8E
 | | Crystal structure of JAK2 with Compound 11 | | Descriptor: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
|
|
6XZ9
 | | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | | Descriptor: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | | Authors: | Kuglstatter, A, Joseph, C, Benz, J. | | Deposit date: | 2020-02-03 | | Release date: | 2020-06-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
|
|
7ZCY
 | | Sporosarcina pasteurii urease (SPU) co-crystallized in the presence of an Ebselen-derivative and bound to Se atoms | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, N-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide, ... | | Authors: | Mazzei, L, Ciurli, S, Cianci, M. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Optimized Ebselen-Based Inhibitors of Bacterial Ureases with Nontypical Mode of Action.
J.Med.Chem., 66, 2023
|
|
6LOX
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
|
|
8CO0
 | |
4ZWZ
 | | Engineered Carbonic Anhydrase IX mimic in complex with a glucosyl sulfamate inhibitor | | Descriptor: | Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Driscoll, J.M, McKenna, R. | | Deposit date: | 2015-05-19 | | Release date: | 2015-08-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
|
|
4ZTH
 | | Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery | | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine, BETA-MERCAPTOETHANOL, ... | | Authors: | Grum-Tokars, V.L, Roy, S.M, Watterson, D.M. | | Deposit date: | 2015-05-14 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction.
J.Med.Chem., 62, 2019
|
|
