6S4H
 
 | | The crystal structure of glycogen phosphorylase in complex with 8 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6S52
 | | The crystal structure of glycogen phosphorylase in complex with 14 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-29 | | Release date: | 2020-02-19 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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8UHO
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-09 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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3ZEI
 | | Structure of the Mycobacterium tuberculosis O-Acetylserine Sulfhydrylase (OASS) CysK1 in complex with a small molecule inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid, O-ACETYLSERINE SULFHYDRYLASE, ... | | Authors: | Poyraz, O, Schnell, R, Schneider, G. | | Deposit date: | 2012-12-05 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Design of Novel Thiazolidine Inhibitors of O-Acetyl Serine Sulfhydrylase from Mycobacterium Tuberculosis.
J.Med.Chem., 56, 2013
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4AQC
 | | Triazolopyridine-based Inhibitor of Janus Kinase 2 | | Descriptor: | 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine, SULFATE ION, TYROSINE-PROTEIN KINASE JAK2 | | Authors: | Dugan, B.J, Gingrich, D.E, Mesaros, E.F, Milkiewicz, K.L, Curry, M.A, Zulli, A.L, Dobrzanski, P, Serdikoff, C, Jan, M, Angeles, T.S, Albom, M.S, Mason, J.L, Aimone, L.D, Meyer, S.L, Huang, Z, Wells-Knecht, K.J, Ator, M.A, Ruggeri, B.A, Dorsey, B.D. | | Deposit date: | 2012-04-16 | | Release date: | 2012-04-25 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Selective, Orally Bioavailable 1,2,4-Triazolo[1,5-A]Pyridine-Based Inhibitor of Janus Kinase 2 for Use in Anticancer Therapy: Discovery of Cep-33779.
J.Med.Chem., 55, 2012
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3WYJ
 | | Structure of E. coli undecaprenyl diphosphate synthase in complex with BPH-789 | | Descriptor: | Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific), [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid | | Authors: | Gao, J, Ko, T.P, Huang, C.H, Oldfield, E, Guo, R.T. | | Deposit date: | 2014-08-29 | | Release date: | 2015-02-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Antibacterial drug leads: DNA and enzyme multitargeting.
J.Med.Chem., 58, 2015
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4A9H
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-(2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one | | Descriptor: | (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE, 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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4A9I
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE, BROMODOMAIN CONTAINING 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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4A9F
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4RLS
 | | Lactate Dehydrogenase in complex with inhibitor compound 47 | | Descriptor: | (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one, (2S)-2-HYDROXYPROPANOIC ACID, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Eigenbrot, C, Ultsch, M.H. | | Deposit date: | 2014-10-17 | | Release date: | 2014-11-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Identification of 3,6-disubstituted dihydropyrones as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
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4A4W
 | | Ligand binding domain of human PPAR gamma in complex with amorfrutin B | | Descriptor: | AMORFRUTIN B, PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA | | Authors: | de Groot, J.C, Weidner, C, Krausze, J, Kawamoto, K, Schroeder, F.C, Sauer, S, Buessow, K. | | Deposit date: | 2011-10-20 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Characterization of Amorfrutins Bound to the Peroxisome Proliferator-Activated Receptor Gamma.
J.Med.Chem., 56, 2013
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3WKE
 | | Crystal structure of soluble epoxide hydrolase in complex with t-AUCB | | Descriptor: | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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3WK8
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 6-(trifluoromethyl)-1,3-benzothiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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3WK6
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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3WK4
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 1-[(1R)-1-cyclopropylethyl]-3-phenylurea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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4JPG
 | | 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2 | | Authors: | Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C. | | Deposit date: | 2013-03-19 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.
Bioorg.Med.Chem.Lett., 23, 2013
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4A9E
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-3,4-dihydroquinazolin-2(1H)-one, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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4A9L
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, BROMODOMAIN-CONTAINING PROTEIN 4, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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4ALH
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole | | Descriptor: | 1,2-ETHANEDIOL, 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2012-03-03 | | Release date: | 2012-04-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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4A4L
 | | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 5-(2-AMINO- PYRIMIDIN-4-YL)-1H-PYRROLE INHIBITOR | | Descriptor: | 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | | Authors: | Bertrand, J.A, Bossi, R.T. | | Deposit date: | 2011-10-17 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3,2-C]Pyridin-4-One Derivatives as New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3WD9
 | | Crystal structure of phosphodiesterase 4B in complex with compound 10f | | Descriptor: | 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide, CALCIUM ION, ZINC ION, ... | | Authors: | Takahashi, M, Hanzawa, H. | | Deposit date: | 2013-06-11 | | Release date: | 2013-10-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis and biological evaluation of 5-carbamoyl-2-phenylpyrimidine derivatives as novel and potent PDE4 inhibitors
Bioorg.Med.Chem., 21, 2013
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3WK7
 | | Crystal structure of soluble epoxide hydrolase in complex with fragment inhibitor | | Descriptor: | 2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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4B78
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B72
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1 | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B70
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | Descriptor: | (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1 | | Authors: | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | Deposit date: | 2012-08-16 | | Release date: | 2013-06-26 | | Last modified: | 2013-07-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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