2FPT
 
 | | Dual Binding Mode of a Novel Series of DHODH inhibitors | | Descriptor: | 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Walloschek, M, Kralik, M, Gotschlich, A, Tasler, S, Leban, J. | | Deposit date: | 2006-01-17 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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2FPY
 | | Dual binding mode of a novel series of DHODH inhibitors | | Descriptor: | 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Leban, J. | | Deposit date: | 2006-01-17 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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2FQI
 | | dual binding modes of a novel series of DHODH inhibitors | | Descriptor: | 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID, ACETATE ION, Dihydroorotate dehydrogenase, ... | | Authors: | Baumgartner, R, Leban, J. | | Deposit date: | 2006-01-18 | | Release date: | 2007-01-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Dual binding mode of a novel series of DHODH inhibitors.
J.Med.Chem., 49, 2006
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2FQT
 | | Crystal structure of B.subtilis LuxS in complex with (2S)-2-Amino-4-[(2R,3S)-2,3-dihydroxy-3-N-hydroxycarbamoyl-propylmercapto]butyric acid | | Descriptor: | (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID, COBALT (II) ION, S-ribosylhomocysteine lyase, ... | | Authors: | Shen, G, Rajan, R, Zhu, J, Bell, C.E, Pei, D. | | Deposit date: | 2006-01-18 | | Release date: | 2006-05-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Design and Synthesis of Substrate Analogue Inhibitors of S-Ribosylhomocysteinase (LuxS)
J.Med.Chem., 49, 2006
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5DWR
 | | Identification of N-(4-((1R,3S,5S)-3-amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1,2 and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies | | Descriptor: | N-{4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Bellamacina, C, Bussiere, D, Burger, M. | | Deposit date: | 2015-09-22 | | Release date: | 2015-11-11 | | Last modified: | 2015-11-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of N-(4-((1R,3S,5S)-3-Amino-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide (PIM447), a Potent and Selective Proviral Insertion Site of Moloney Murine Leukemia (PIM) 1, 2, and 3 Kinase Inhibitor in Clinical Trials for Hematological Malignancies.
J.Med.Chem., 58, 2015
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5EQY
 | | Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65) | | Descriptor: | 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, Choline kinase alpha | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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5EQP
 | | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) | | Descriptor: | 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline, Choline kinase alpha | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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7DF5
 | | Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor | | Descriptor: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, CHLORIDE ION, Galectin-3, ... | | Authors: | Ghosh, K, Kumar, A. | | Deposit date: | 2020-11-06 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
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6WHG
 | | PI3P and calcium bound full-length TRPY1 in detergent | | Descriptor: | (2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate, CALCIUM ION, Calcium channel YVC1 | | Authors: | Ahmed, T, Moiseenkova-Bell, V.Y. | | Deposit date: | 2020-04-08 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of the ancient TRPY1 channel from Saccharomyces cerevisiae reveals mechanisms of modulation by lipids and calcium.
Structure, 30, 2022
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5F20
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5F02
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide | | Descriptor: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, Cathepsin L1, GLYCEROL | | Authors: | Banner, D, Benz, J, Stihle, M, Kuglstatter, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-02-24 | | Last modified: | 2016-05-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
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5F1Z
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8QSO
 | | Crystal structure of human Mcl-1 in complex with compound 1 | | Descriptor: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen.
J.Med.Chem., 67, 2024
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6YRP
 | | Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31) | | Descriptor: | 1,2-ETHANEDIOL, 2-[[[3-(5-methoxy-2-oxidanyl-phenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]amino]methyl]benzoic acid, ACETATE ION, ... | | Authors: | Docquier, J.D, Pozzi, C, De Luca, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2020-04-20 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-beta-lactamase inhibitors.
Eur.J.Med.Chem., 208, 2020
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1WA3
 | | Mechanism of the Class I KDPG aldolase | | Descriptor: | 2-KETO-3-DEOXY-6-PHOSPHOGLUCONATE ALDOLASE, PYRUVIC ACID, SULFATE ION | | Authors: | Fullerton, S.W.B, Griffiths, J.S, Merkel, A.B, Wymer, N.J, Hutchins, M.J, Fierke, C.A, Toone, E.J, Naismith, J.H. | | Deposit date: | 2004-10-22 | | Release date: | 2005-01-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanism of the Class I Kdpg Aldolase.
Bioorg.Med.Chem., 14, 2006
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8P06
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Descriptor: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-06-21 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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2P8S
 | | Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor | | Descriptor: | (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Biftu, T. | | Deposit date: | 2007-03-23 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin
Bioorg.Med.Chem.Lett., 17, 2007
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7WKZ
 | | Crystal structure of the HSA complex with mycophenolate and aripiprazole | | Descriptor: | 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one, MYCOPHENOLIC ACID, Serum albumin | | Authors: | Kawai, A, Yamasaki, K. | | Deposit date: | 2022-01-12 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.992 Å) | | Cite: | Structural Basis of the Change in the Interaction Between Mycophenolic Acid and Subdomain IIA of Human Serum Albumin During Renal Failure.
J.Med.Chem., 66, 2023
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1G49
 | | A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 | | Descriptor: | (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE, CALCIUM ION, MATRIX METALLOPROTEINASE 3, ... | | Authors: | Natchus, M.G, Bookland, R.G, De, B, Almstead, N.G, Pikul, S. | | Deposit date: | 2000-10-26 | | Release date: | 2001-10-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of new hydroxamate matrix metalloproteinase inhibitors derived from functionalized 4-aminoprolines.
J.Med.Chem., 43, 2000
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8R5U
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1C0R
 | | COMPLEX OF VANCOMYCIN WITH D-LACTIC ACID | | Descriptor: | CHLORIDE ION, LACTIC ACID, VANCOMYCIN, ... | | Authors: | Loll, P.J, Kaplan, J, Selinsky, B, Axelsen, P.H. | | Deposit date: | 1999-07-20 | | Release date: | 1999-07-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Vancomycin Binding to Low-Affinity Ligands: Delineating a Minimum Set of Interactions Necessary for High-Affinity Binding.
J.Med.Chem., 42, 1999
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7EXC
 | | Crystal structure of T2R-TTL-1129A2 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GLYCEROL, ... | | Authors: | Yang, J.H, Yan, W. | | Deposit date: | 2021-05-26 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Design and Synthesis of N-Substituted 3-Amino-beta-Carboline Derivatives as Potent alpha beta-Tubulin Degradation Agents
J.Med.Chem., 65, 2022
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8RIJ
 | | Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 | | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D. | | Deposit date: | 2023-12-18 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
J.Med.Chem., 67, 2024
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5EQE
 | | Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11) | | Descriptor: | Choline kinase alpha, [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-12 | | Release date: | 2016-01-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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5EC9
 | | Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2 | | Descriptor: | 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha | | Authors: | Leysen, S, Ottmann, C, Schafer, A, Scheepstra, M, Brunsveld, L, Sunden, R, Ma, J.N, Burnstein, E.S, Olsson, R. | | Deposit date: | 2015-10-20 | | Release date: | 2016-03-09 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.
J.Med.Chem., 59, 2016
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