5I94
 
 | | Crystal structure of human glutaminase C in complex with the inhibitor UPGL-00019 | | Descriptor: | 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Huang, Q, Cerione, R. | | Deposit date: | 2016-02-19 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.983 Å) | | Cite: | Design and evaluation of novel glutaminase inhibitors.
Bioorg.Med.Chem., 24, 2016
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4Q9S
 | | Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE) | | Descriptor: | 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one, Focal adhesion kinase 1 | | Authors: | Argiriadi, M.A, George, D.M. | | Deposit date: | 2014-05-01 | | Release date: | 2014-07-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.
J.Med.Chem., 58, 2015
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6PGX
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1SEU
 | | Human DNA Topoisomerase I (70 Kda) In Complex With The Indolocarbazole SA315F and Covalent Complex With A 22 Base Pair DNA Duplex | | Descriptor: | 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE, 5'-D(*(TGP)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ... | | Authors: | Staker, B.L, Feese, M.D, Cushman, M, Pommier, Y, Zembower, D, Stewart, L, Burgin, A.B. | | Deposit date: | 2004-02-18 | | Release date: | 2005-04-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex
J.Med.Chem., 48, 2005
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8JOP
 | | Crystal structure of the SARS-CoV-2 main protease in complex with 11a | | Descriptor: | 3C-like proteinase nsp5, methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate | | Authors: | Zeng, R, Liu, Y.Z, Wang, F.L, Yang, S.Y, Lei, J. | | Deposit date: | 2023-06-08 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of benzodiazepine derivatives as a new class of covalent inhibitors of SARS-CoV-2 main protease.
Bioorg.Med.Chem.Lett., 92, 2023
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1BJI
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6XIH
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6Q2X
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1KNU
 | | LIGAND BINDING DOMAIN OF THE HUMAN PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA IN COMPLEX WITH A SYNTHETIC AGONIST | | Descriptor: | (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID, PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA | | Authors: | Svensson, L.A, Mortensen, S.B, Fleckner, J, Woeldike, H.F. | | Deposit date: | 2001-12-19 | | Release date: | 2002-12-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel tricyclic-alpha-alkyloxyphenylpropionic acids: dual PPARalpha/gamma agonists with hypolipidemic and antidiabetic activity
J.MED.CHEM., 45, 2002
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1R78
 | | CDK2 complex with a 4-alkynyl oxindole inhibitor | | Descriptor: | 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE, Cell division protein kinase 2 | | Authors: | Luk, K.-C, Simcox, M.E, Schutt, A, Rowan, K, Thompson, T, Chen, Y, Kammlott, U, DePinto, W, Dunten, P, Dermatakis, A. | | Deposit date: | 2003-10-20 | | Release date: | 2004-01-20 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A new series of potent oxindole inhibitors of CDK2
Bioorg.Med.Chem.Lett., 14, 2004
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7OK8
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8A1Z
 | | Crystal structure of Phosphoserine phosphatase SerB from Mycobacterium avium in complex with 1-(2,4-dichlorophenyl)-3-hydroxyurea | | Descriptor: | 1-(2,4-dichlorophenyl)-3-oxidanyl-urea, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Haufroid, M, Wouters, J. | | Deposit date: | 2022-06-02 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Targeting the phosphoserine phosphatase MtSerB2 for tuberculosis drug discovery, an hybrid knowledge based /fragment based approach.
Eur.J.Med.Chem., 245, 2022
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1MQ0
 | | Crystal Structure of Human Cytidine Deaminase | | Descriptor: | 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE, Cytidine Deaminase, ZINC ION | | Authors: | Chung, S.J, Fromme, J.C, Verdine, G.L. | | Deposit date: | 2002-09-13 | | Release date: | 2003-11-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human cytidine deaminase bound to a potent inhibitor
J.Med.Chem., 48, 2005
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1OOQ
 | | Nitroreductase from e-coli in complex with the inhibitor dicoumarol | | Descriptor: | BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE], FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Johansson, E, Parkinson, G.N, Denny, W.A, Neidle, S. | | Deposit date: | 2003-03-04 | | Release date: | 2003-04-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form
J.Med.Chem., 46, 2003
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1PY5
 | | Crystal Structure of TGF-beta receptor I kinase with inhibitor | | Descriptor: | 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE, SULFATE ION, TGF-beta receptor type I | | Authors: | Zhang, F, Sawyer, J.S. | | Deposit date: | 2003-07-08 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.
Bioorg.Med.Chem.Lett., 14, 2004
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8K14
 | | X-ray crystal structure of 18a in BRD4(1) | | Descriptor: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | | Authors: | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | | Deposit date: | 2023-07-10 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation.
Eur.J.Med.Chem., 263, 2024
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1QBG
 | | CRYSTAL STRUCTURE OF HUMAN DT-DIAPHORASE (NAD(P)H OXIDOREDUCTASE) | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H DEHYDROGENASE [QUINONE] 1 | | Authors: | Skelly, J.V, Sanderson, M.R, Suter, D.A, Baumann, U, Gregory, D.S, Bennett, M, Hobbs, S.M, Neidle, S. | | Deposit date: | 1999-04-20 | | Release date: | 2000-04-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of human DT-diaphorase: a model for interaction with the cytotoxic prodrug 5-(aziridin-1-yl)-2,4-dinitrobenzamide (CB1954).
J.Med.Chem., 42, 1999
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1T8I
 | | Human DNA Topoisomerase I (70 Kda) In Complex With The Poison Camptothecin and Covalent Complex With A 22 Base Pair DNA Duplex | | Descriptor: | 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]FLUORENE-3,13-DIONE, 5'-D(*(TGP)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*T)-3', ... | | Authors: | Staker, B.L, Feese, M.D, Cushman, M, Pommier, Y, Zembower, D, Stewart, L, Burgin, A.B. | | Deposit date: | 2004-05-12 | | Release date: | 2005-05-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex
J.Med.Chem., 48, 2005
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1IY7
 | | Crystal Structure of CPA and sulfamide-based inhibitor complex | | Descriptor: | Carboxypeptidase A, PHENYLALANINE-N-SULFONAMIDE, ZINC ION | | Authors: | Kim, S.J, Woo, J.R, Park, J.D, Kim, D.H, Ryu, S.E. | | Deposit date: | 2002-07-24 | | Release date: | 2003-01-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Sulfamide-Based Inhibitors for Carboxypeptidase A. Novel Type Transition State Analogue Inhibitors for Zinc Proteases
J.Med.Chem., 45, 2002
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2QKY
 | | complex structure of dipeptidyl peptidase IV and a oxadiazolyl ketone | | Descriptor: | 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol, Dipeptidyl peptidase 4 (EC 3.4.14.5) (Dipeptidyl peptidase IV) (DPP IV) (T-cell activation antigen CD26) (TP103) (Adenosine deaminase complexing protein 2) (ADABP) (Dipeptidyl peptidase 4 soluble form) (Dipeptidyl peptidase IV soluble form) | | Authors: | Kim, K.-H, Hong, S.Y, Koo, K.D, Lee, C.-S, Kim, G.T, Han, H.O. | | Deposit date: | 2007-07-12 | | Release date: | 2008-07-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Synthesis, SAR, and X-ray structure of novel potent DPPIV inhibitors: oxadiazolyl ketones.
Bioorg.Med.Chem.Lett., 17, 2007
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1UNL
 | | Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin. | | Descriptor: | CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1, R-ROSCOVITINE | | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | | Deposit date: | 2003-09-10 | | Release date: | 2004-11-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005
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1UNG
 | | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | | Descriptor: | 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE, CELL DIVISION PROTEIN KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | | Deposit date: | 2003-09-10 | | Release date: | 2004-11-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005
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1UNH
 | | Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin. | | Descriptor: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME, CYCLIN-DEPENDENT KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1 | | Authors: | Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A. | | Deposit date: | 2003-09-10 | | Release date: | 2004-11-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005
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1VEB
 | | Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 5 | | Descriptor: | (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ... | | Authors: | Breitenlechner, C.B, Wegge, T, Berillon, L, Graul, K, Marzenell, K, Friebe, W.-G, Thomas, U, Schumacher, R, Huber, R, Engh, R.A, Masjost, B. | | Deposit date: | 2004-03-29 | | Release date: | 2005-03-29 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure-based optimization of novel azepane derivatives as PKB inhibitors
J.Med.Chem., 47, 2004
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4OC4
 | | X-ray structure of of human glutamate carboxypeptidase II (GCPII) in a complex with CPIBzL, a urea-based inhibitor N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Pavlicek, J, Ptacek, J, Cerny, J, Byun, Y, Skultetyova, L, Pomper, M, Lubkowski, J, Barinka, C. | | Deposit date: | 2014-01-08 | | Release date: | 2014-05-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural characterization of P1'-diversified urea-based inhibitors of glutamate carboxypeptidase II.
Bioorg.Med.Chem.Lett., 24, 2014
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