4C67
 
 | | Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains | | Descriptor: | 1,2-ETHANEDIOL, 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O. | | Deposit date: | 2013-09-17 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
J.Med.Chem., 56, 2013
|
|
4LI5
 | | EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide | | Descriptor: | Epidermal growth factor receptor, N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide, SODIUM ION | | Authors: | Debreczeni, J.E, Seiffert, G.B, Kiefersauer, R, Augustin, M, Nagel, S, Ward, R, Anderton, M, Ashton, S, Bethel, P, Box, M, Butterworth, S, Colclough, N, Chroley, C, Chuaqui, C, Cross, D, Eberlein, C, Finlay, R, Hill, G, Grist, M, Klinowska, T, Lane, C, Martin, S, Orme, J, Smith, P, Wang, F, Waring, M. | | Deposit date: | 2013-07-02 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR).
J.Med.Chem., 56, 2013
|
|
4BZN
 | | Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor | | Descriptor: | N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide, SERINE/THREONINE-PROTEIN KINASE PIM-1 | | Authors: | Casale, E, Casuscelli, F, Ardini, E, Avanzi, N, Cervi, G, D'Anello, M, Donati, D, Faiardi, D, Ferguson, R.D, Fogliatto, G, Galvani, A, Marsiglio, A, Mirizzi, D.G, Montemartini, M, Orrenius, C, Papeo, G, Piutti, C, Salom, B, Felder, E.R. | | Deposit date: | 2013-07-29 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Pyrrolo[1,2-A]Pyrazinones Leads to Novel and Selective Inhibitors of Pim Kinases.
Bioorg.Med.Chem., 21, 2013
|
|
4E4L
 | | JAK1 kinase (JH1 domain) in complex with compound 30 | | Descriptor: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C. | | Deposit date: | 2012-03-13 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
|
|
4EWH
 | | Co-crystal structure of ACK1 with inhibitor | | Descriptor: | 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Activated CDC42 kinase 1 | | Authors: | Liu, J, Walker, N, Wang, Z. | | Deposit date: | 2012-04-27 | | Release date: | 2012-09-19 | | Last modified: | 2012-10-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
|
|
4E4M
 | | JAK2 kinase (JH1 domain) in complex with compound 30 | | Descriptor: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C. | | Deposit date: | 2012-03-13 | | Release date: | 2012-05-30 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
|
|
4L94
 | | Crystal structure of Human Hsp90 with S46 | | Descriptor: | (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
|
|
4K5N
 | |
4DWK
 | | Structure of cystein free insulin degrading enzyme with compound bdm41671 ((s)-2-{2-[carboxymethyl-(3-phenyl-propyl)-amino]-acetylamino}-3-(1h-imidazol-4-yl)-propionic acid methyl ester) | | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-histidinate | | Authors: | Guo, Q, Deprez-Poulain, R, Deprez, B, Tang, W.J. | | Deposit date: | 2012-02-24 | | Release date: | 2013-04-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-beta hydrolysis.
Eur.J.Med.Chem., 79, 2014
|
|
4L8Z
 | | Crystal structure of Human Hsp90 with RL1 | | Descriptor: | Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
|
|
3CWE
 | | PTP1B in complex with a phosphonic acid inhibitor | | Descriptor: | MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1, [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid | | Authors: | Scapin, G, Han, Y, Kennedy, B.P. | | Deposit date: | 2008-04-21 | | Release date: | 2008-06-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4DI2
 | | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | | Descriptor: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2012-01-30 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
|
|
4C66
 | | Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains | | Descriptor: | 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O. | | Deposit date: | 2013-09-17 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
J.Med.Chem., 56, 2013
|
|
4MQ1
 | | The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ... | | Authors: | Lukacs, C.M, Janson, C.A, Garvie, C, Liang, L. | | Deposit date: | 2013-09-15 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
|
|
1R6G
 | | Crystal structure of the thyroid hormone receptor beta ligand binding domain in complex with a beta selective compound | | Descriptor: | 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL, Thyroid hormone receptor beta-1 | | Authors: | Hangeland, J.J, Dejneka, T, Friends, T.J, Devasthale, P, Mellstrom, K, Sandberg, J, Grynfarb, M, Doweyko, A.M, Sack, J.S, Einspahr, H, Farnegardh, M, Husman, B, Ljunggren, J, Koehler, K, Sheppard, C, Malm, J, Ryono, D.E. | | Deposit date: | 2003-10-15 | | Release date: | 2005-02-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Thyroid receptor ligands. Part 2: Thyromimetics with improved selectivity for the thyroid hormone receptor beta.
Bioorg.Med.Chem.Lett., 14, 2004
|
|
4BCC
 | | PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND P2- substituted N-acyl-prolylpyrrolidine inhibitor | | Descriptor: | GLYCEROL, PROLYL ENDOPEPTIDASE, TRIS(HYDROXYETHYL)AMINOMETHANE, ... | | Authors: | VanDerVeken, P, Fulop, V, Rea, D, Gerard, M, VanElzen, R, Joossens, J, Cheng, J.D, Baekelandt, V, DeMeester, I, Lambeir, A.M, Augustyns, K. | | Deposit date: | 2012-10-01 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | P2-Substituted N-Acylprolylpyrrolidine Inhibitors of Prolyl Oligopeptidase: Biochemical Evaluation, Binding Mode Determination, and Assessment in a Cellular Model of Synucleinopathy.
J.Med.Chem., 55, 2012
|
|
5B4L
 | | Crystal structure of the catalytic domain of human PDE10A complexed with 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Descriptor: | 1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Zama, Y. | | Deposit date: | 2016-04-05 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket
Bioorg.Med.Chem., 24, 2016
|
|
2NTR
 | | Crystal structure of Human Bace-1 bound to inhibitor | | Descriptor: | (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine, Beta-secretase 1 | | Authors: | Munshi, S. | | Deposit date: | 2006-11-08 | | Release date: | 2007-11-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Beta-secretase (BACE-1) inhibitors: accounting for 10s loop flexibility using rigid active sites.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
4K5M
 | |
4CPQ
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
|
|
4CPT
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | Descriptor: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | Authors: | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | Deposit date: | 2014-02-08 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
|
|
5CI7
 | | Structure of ULK1 bound to a selective inhibitor | | Descriptor: | GLYCEROL, N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide, Serine/threonine-protein kinase ULK1 | | Authors: | Lazarus, M.B, Shokat, K.M. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Discovery and structure of a new inhibitor scaffold of the autophagy initiating kinase ULK1.
Bioorg.Med.Chem., 23, 2015
|
|
3BE9
 | | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities | | Descriptor: | 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Lu, J, Averill, A, Almassy, R, Chu, S. | | Deposit date: | 2007-11-16 | | Release date: | 2008-11-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Bioorg.Med.Chem.Lett., 18, 2008
|
|
4QM0
 | | Crystal structure of RORc in complex with a tertiary sulfonamide inverse agonist | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide, Nuclear receptor ROR-gamma | | Authors: | Boenig, G, Hymowitz, S.G, Wang, W. | | Deposit date: | 2014-06-14 | | Release date: | 2014-09-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Reduction in lipophilicity improved the solubility, plasma-protein binding, and permeability of tertiary sulfonamide RORc inverse agonists.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
3B3X
 | | Crystal structure of class A beta-lactamase of Bacillus licheniformis BS3 with aminocitrate | | Descriptor: | 2-(carboxymethyl)-D-aspartic acid, Beta-lactamase | | Authors: | Sauvage, E, Herman, R, Kerff, F, Charlier, P. | | Deposit date: | 2007-10-23 | | Release date: | 2007-11-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 2-Aminopropane-1,2,3-tricarboxylic acid: Synthesis and co-crystallization with the class A beta-lactamase BS3 of Bacillus licheniformis
Bioorg.Med.Chem.Lett., 18, 2008
|
|
