5BQ0
 
 | |
4HWW
 | | Crystal structure of human Arginase-1 complexed with inhibitor 9 | | Descriptor: | Arginase-1, MANGANESE (II) ION, [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-) | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D.L, Golebiowski, A, Ji, M, Zhang, M, Beckett, P, Sheeler, R, Andreoli, M, Conway, B, Mahboubi, K, Schroeter, H, Van Zandt, M.C, Podjarny, A. | | Deposit date: | 2012-11-09 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.298 Å) | | Cite: | Discovery of (R)-2-Amino-6-borono-2-(2-(piperidin-1-yl)ethyl)hexanoic Acid and Congeners As Highly Potent Inhibitors of Human Arginases I and II for Treatment of Myocardial Reperfusion Injury.
J.Med.Chem., 56, 2013
|
|
4XUA
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
|
|
4XUB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
|
|
2WZ0
 | | L38V SOD1 mutant complexed with aniline. | | Descriptor: | 2-METHOXY-5-METHYLANILINE, COPPER (II) ION, D-SERINE, ... | | Authors: | Antonyuk, S, Strange, R.W, Hasnain, S.S. | | Deposit date: | 2009-11-20 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization.
J.Med.Chem., 53, 2010
|
|
6A7B
 | | AKR1C3 complexed with new inhibitor with novel scaffold | | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
|
|
3T4V
 | | Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine | | Descriptor: | Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, GLYCEROL, ... | | Authors: | Aik, W.S, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2011-07-26 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012
|
|
6EP1
 | |
6EOY
 | | Transthyretin in complex with 4-(1,3-Benzothiazol-2-yl)-2-methylaniline | | Descriptor: | 4-(1,3-benzothiazol-2-yl)-2-methyl-aniline, Transthyretin | | Authors: | Leite, J.P, Gales, L. | | Deposit date: | 2017-10-10 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Targeting transthyretin in Alzheimer's disease: Drug discovery of small-molecule chaperones as disease-modifying drug candidates for Alzheimer's disease.
Eur.J.Med.Chem., 226, 2021
|
|
3T4H
 | | Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(3-nitrobenzyl)-L-cysteine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Alpha-ketoglutarate-dependent dioxygenase AlkB, FE (III) ION, ... | | Authors: | Ma, J, Aik, W.S, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2011-07-26 | | Release date: | 2012-03-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Dynamic combinatorial mass spectrometry leads to inhibitors of a 2-oxoglutarate-dependent nucleic Acid demethylase.
J.Med.Chem., 55, 2012
|
|
5CXZ
 | | SYK catalytic domain complexed with naphthyridine inhibitor | | Descriptor: | CHLORIDE ION, GLYCEROL, N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine, ... | | Authors: | Thoma, G, Veenstra, S, Strang, R, Blanz, J, Vangrevelinghe, E, Berghausen, J, Lee, C.C, Zerwes, H.-G. | | Deposit date: | 2015-07-29 | | Release date: | 2015-09-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Bioorg.Med.Chem.Lett., 25, 2015
|
|
5AIS
 | | Complex of human hematopoietic prostagandin D2 synthase (hH-PGDS) in complex with an active site inhibitor. | | Descriptor: | 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide, GLUTATHIONE, HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE, ... | | Authors: | Edfeldt, F, Evenas, J, Lepisto, M, Ward, A, Petersen, J, Wissler, L, Rohman, M, Sivars, U, Svensson, K, Perry, M, Feierberg, I, Zhou, X, Hansson, T, Narjes, F. | | Deposit date: | 2015-02-17 | | Release date: | 2015-06-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of Indole Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase (Hh-Pgds).
Bioorg.Med.Chem.Lett., 25, 2015
|
|
5CY3
 | |
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
|
|
3OEV
 | | Structure of yeast 20S open-gate proteasome with Compound 25 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide, MAGNESIUM ION, ... | | Authors: | Sintchak, M.D. | | Deposit date: | 2010-08-13 | | Release date: | 2011-07-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Optimization of a series of dipeptides with a P3 threonine residue as non-covalent inhibitors of the chymotrypsin-like activity of the human 20S proteasome.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
1CNL
 | | ALPHA-CONOTOXIN IMI | | Descriptor: | PROTEIN (ALPHA-CONOTOXIN IMI) | | Authors: | Gehrmann, J, Daly, N.L, Craik, D.J. | | Deposit date: | 1999-05-20 | | Release date: | 1999-05-27 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of alpha-conotoxin ImI by 1H nuclear magnetic resonance.
J.Med.Chem., 42, 1999
|
|
2WYZ
 | | L38V SOD1 mutant complexed with UMP | | Descriptor: | COPPER (II) ION, SULFATE ION, SUPEROXIDE DISMUTASE [CU-ZN], ... | | Authors: | Antonyuk, S.V, Strange, R.W, Hasnain, S.S. | | Deposit date: | 2009-11-20 | | Release date: | 2010-10-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization.
J.Med.Chem., 53, 2010
|
|
2WZ6
 | | G93A SOD1 mutant complexed with Quinazoline. | | Descriptor: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE, COPPER (II) ION, SULFATE ION, ... | | Authors: | Antonyuk, S.V, Strange, R.W, Hasnain, S.S. | | Deposit date: | 2009-11-23 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization.
J.Med.Chem., 53, 2010
|
|
5CXH
 | |
3C3U
 | | Crystal structure of AKR1C1 in complex with NADP and 3,5-dichlorosalicylic acid | | Descriptor: | 3,5-dichloro-2-hydroxybenzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Dhagat, U, El-Kabbani, O. | | Deposit date: | 2008-01-28 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Selectivity determinants of inhibitor binding to human 20alpha-hydroxysteroid dehydrogenase: crystal structure of the enzyme in ternary complex with coenzyme and the potent inhibitor 3,5-dichlorosalicylic acid
J.Med.Chem., 51, 2008
|
|
2WZ5
 | | L38V SOD1 mutant complexed with L-methionine. | | Descriptor: | COPPER (II) ION, METHIONINE, SULFATE ION, ... | | Authors: | Antonyuk, S.V, Strange, R.W, Hasnain, S.S. | | Deposit date: | 2009-11-23 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights for Lead Optimization.
J.Med.Chem., 53, 2010
|
|
4B5D
 | | Capitella teleta AChBP in complex with psychonicline (3-((2(S)- Azetidinyl)methoxy)-5-((1S,2R)-2-(2-hydroxyethyl)cyclopropyl)pyridine) | | Descriptor: | 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Nys, M, Ulens, C. | | Deposit date: | 2012-08-03 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Insights Into the Structural Determinants Required for High- Affinity Binding of Chiral Cyclopropane-Containing Ligands to Alpha4Beta2-Nicotinic Acetylcholine Receptors: An Integrated Approach to Behaviorally Active Nicotinic Ligands.
J.Med.Chem., 55, 2012
|
|
4O6E
 | | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 | | Descriptor: | Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide | | Authors: | Yin, J, Wang, W. | | Deposit date: | 2013-12-20 | | Release date: | 2014-05-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
3I06
 | | Crystal structure of cruzain covalently bound to a purine nitrile | | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | | Deposit date: | 2009-06-24 | | Release date: | 2009-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.
J.Med.Chem., 53, 2010
|
|
5ANQ
 | | inhibitors of JumonjiC domain-containing histone demethylases | | Descriptor: | 2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid, CHLORIDE ION, FE (II) ION, ... | | Authors: | Roatsch, M, Robaa, D, Pippel, M, Nettleship, J.E, Reddivari, Y, Bird, L.E, Hoffmann, I, Franz, H, Owens, R.J, Schuele, R, Flaig, R, Sippl, W, Jung, M. | | Deposit date: | 2015-09-07 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Substituted 2-(2-Aminopyrimidin-4-Yl)Pyridine-4-Carboxylates as Potent Inhibitors of Jumonjic Domain-Containing Histone Demethylases.
Fut.Med.Chem., 8, 2016
|
|
