6RP6
 
 | | Fragment AZ-019 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide, CALCIUM ION, ... | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-05-14 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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4WHK
 | | A New Class of Peptidomimetics Targeting the Polo-box Domain of Polo-like kinase 1 | | Descriptor: | C6H5(CH2)8-DERIVATIZED PEPTIDE INHIBITOR, Serine/threonine-protein kinase PLK1 | | Authors: | Bang, J.K, Han, Y.H, Ahn, M.J, Lee, K.S. | | Deposit date: | 2014-09-23 | | Release date: | 2014-12-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A new class of peptidomimetics targeting the polo-box domain of polo-like kinase 1.
J.Med.Chem., 58, 2015
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4WHL
 | | A New Class of Peptidomimetics Targeting the Polo-box Domain of Polo-like kinase 1 | | Descriptor: | C6H5(CH2)8-DERIVATIZED PEPTIDE INHIBITOR, Serine/threonine-protein kinase PLK1 | | Authors: | Bang, J.K, Han, Y.H, Ahn, M.J, Lee, K.S. | | Deposit date: | 2014-09-23 | | Release date: | 2014-12-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | A new class of peptidomimetics targeting the polo-box domain of polo-like kinase 1.
J.Med.Chem., 58, 2015
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6L6E
 | | Human PDE5 catalytic core in complex with avanafil | | Descriptor: | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Hsieh, C.M, Chan, N.L. | | Deposit date: | 2019-10-28 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure of Human Phosphodiesterase 5A1 Complexed with Avanafil Reveals Molecular Basis of Isoform Selectivity and Guidelines for Targeting alpha-Helix Backbone Oxygen by Halogen Bonding.
J.Med.Chem., 63, 2020
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1EFY
 | | CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR | | Descriptor: | 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE, POLY (ADP-RIBOSE) POLYMERASE | | Authors: | White, A.W, Almassy, R, Calvert, A.H, Curtin, N.J, Griffin, R.J, Hostomsky, Z, Maegley, K, Newell, D.R, Srinivasan, S, Golding, B.T. | | Deposit date: | 2000-02-10 | | Release date: | 2001-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase.
J.Med.Chem., 43, 2000
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5IPJ
 | | Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolopyrrolone inhibitor. | | Descriptor: | 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Mohr, C. | | Deposit date: | 2016-03-09 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Optimization of Quinazolinone-pyrrolopyrrolones as Potent and Orally Bioavailable Pan-Pim Kinase Inhibitors.
J.Med.Chem., 59, 2016
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5A4E
 | | DYRK1A in complex with methoxy benzothiazole fragment | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-08 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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4ZZ3
 | | Human GAR transformylase in complex with GAR and pemetrexed | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Deis, S.M, Dann III, C.E. | | Deposit date: | 2015-05-22 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.504 Å) | | Cite: | 6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors.
J.Med.Chem., 58, 2015
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4ZZ2
 | | HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({5-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-3-CARBONYL}-AMINO)-PENTANEDIOIC ACID | | Descriptor: | (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Deis, S.M, Dann III, C.E. | | Deposit date: | 2015-05-22 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.451 Å) | | Cite: | 6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors.
J.Med.Chem., 58, 2015
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4ZZ1
 | | HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({4-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-2-CARBONYL}-AMINO)-PENTANEDIOIC ACID | | Descriptor: | (S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid, GLYCINAMIDE RIBONUCLEOTIDE, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Deis, S.M, Dann III, C.E. | | Deposit date: | 2015-05-22 | | Release date: | 2015-12-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | 6-Substituted Pyrrolo[2,3-d]pyrimidine Thienoyl Regioisomers as Targeted Antifolates for Folate Receptor alpha and the Proton-Coupled Folate Transporter in Human Tumors.
J.Med.Chem., 58, 2015
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5A4L
 | | DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-10 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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6X81
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6X85
 | | Crystal Structure of TNFalpha with indolinone compound 9 | | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor | | Authors: | Longenecker, K.L, Stoll, V.S. | | Deposit date: | 2020-06-01 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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5I7R
 | | Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 2 [3-(3-([1,1'-biphenyl]-3-yl)ureido)benzoic acid] | | Descriptor: | 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid, ACETATE ION, O-phosphoserine sulfhydrylase, ... | | Authors: | Schnell, R, Maric, S, Schneider, G. | | Deposit date: | 2016-02-18 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
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5I7H
 | | Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 6 [3-(3-(4-Bromophenyl)ureido)benzoic acid] | | Descriptor: | 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid, CHLORIDE ION, O-phosphoserine sulfhydrylase, ... | | Authors: | Schnell, R, Maric, S, Schneider, G. | | Deposit date: | 2016-02-17 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
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5I2K
 | | Structure of the human GluN1/GluN2A LBD in complex with 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (compound 19) | | Descriptor: | 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide, GLUTAMIC ACID, GLYCINE, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-02-09 | | Release date: | 2016-03-16 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J.Med.Chem., 59, 2016
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3MSL
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3MF5
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3MSK
 | | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | | Descriptor: | 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D. | | Deposit date: | 2010-04-29 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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6R63
 | | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0358 | | Descriptor: | 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V. | | Deposit date: | 2019-03-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.894 Å) | | Cite: | Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1).
J.Med.Chem., 62, 2019
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6M08
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor. | | Descriptor: | (2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2020-02-20 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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6LP7
 | | Crystal structure of human DHODH in complex with inhibitor 0944 | | Descriptor: | 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Chen, Q, Yu, Y. | | Deposit date: | 2020-01-09 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production.
J.Med.Chem., 63, 2020
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6LS5
 | | Structure of human liver FBPase complexed with covalent allosteric inhibitor | | Descriptor: | 2-(ethyldisulfanyl)-1,3-benzothiazole, ADENOSINE MONOPHOSPHATE, Fructose-1,6-bisphosphatase 1, ... | | Authors: | Yunyuan, H, Rongrong, S, Yixiang, X, Shuaishuai, N, Yanliang, R, Jian, L, Jian, W. | | Deposit date: | 2020-01-17 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.031 Å) | | Cite: | Identification of the New Covalent Allosteric Binding Site of Fructose-1,6-bisphosphatase with Disulfiram Derivatives toward Glucose Reduction.
J.Med.Chem., 63, 2020
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6LW2
 | | The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | | Descriptor: | 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2020-02-07 | | Release date: | 2020-05-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of N -Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis.
J.Med.Chem., 63, 2020
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4UY1
 | | Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors | | Descriptor: | 5-(2,5-DIMETHYL-3-THIENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sandmark, J, Oster, L, Hallberg, K, Bodin, C, Chen, H. | | Deposit date: | 2014-08-28 | | Release date: | 2014-10-15 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Novel Pyrazole Series of Group X Secreted Phospholipase A2 Inhibitor (Spla2X) Via Fragment Based Virtual Screening
Bioorg.Med.Chem.Lett., 24, 2014
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