4KB7
 
 | | HCV NS5B GT1B N316Y with CMPD 32 | | Descriptor: | 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-23 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4H3I
 | | Structure of BACE Bound to 3-(5-((7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-3-yl)benzonitrile | | Descriptor: | 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-07 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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1XQC
 | | X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution | | Descriptor: | (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL, Estrogen receptor | | Authors: | Renaud, J, Bischoff, S.F, Buhl, T, Floersheim, P, Fournier, B, Geiser, M, Halleux, C, Kallen, J, Keller, H.J, Ramage, P. | | Deposit date: | 2004-10-12 | | Release date: | 2005-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Selective Estrogen Receptor Modulators with Conformationally Restricted Side Chains. Synthesis and Structure-Activity Relationship of ERalpha-Selective Tetrahydroisoquinoline Ligands
J.Med.Chem., 48, 2005
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3OY0
 | | Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL | | Descriptor: | (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2010-09-22 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
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3S7M
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3SHZ
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Chen, T, Xu, Y.C. | | Deposit date: | 2011-06-17 | | Release date: | 2011-08-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
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3SL1
 | | Crystal Structure of P. falciparum arginase complexed with 2-amino-6-borono-2-methylhexanoic acid | | Descriptor: | 6-(dihydroxyboranyl)-2-methyl-L-norleucine, Arginase, MANGANESE (II) ION | | Authors: | Dowling, D.P, Ilies, M, Christianson, D.W. | | Deposit date: | 2011-06-23 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Binding of alpha , alpha-disubstituted amino acids to arginase suggests new avenues for inhibitor design.
J.Med.Chem., 54, 2011
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3OYQ
 | | Structure of Human Carbonic Anhydrase II complexed with 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE | | Descriptor: | (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Aggarwal, M, McKenna, R. | | Deposit date: | 2010-09-23 | | Release date: | 2011-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
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3U2O
 | | Dihydroorotate Dehydrogenase (DHODH) crystal structure in complex with small molecule inhibitor | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Lozoya, E, Segarra, V, Erra, M, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M. | | Deposit date: | 2011-10-04 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Biaryl analogues of teriflunomide as potent DHODH inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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6S69
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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4FAD
 | | Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR | | Descriptor: | 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Greasley, S.E, Knighton, D.R, LaFleur Rogers, C.M. | | Deposit date: | 2012-05-22 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR
Bioorg.Med.Chem.Lett., 22, 2012
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4HZE
 | | Crystal structure of human Arginase-2 complexed with inhibitor 9 | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | 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: | 2012-11-15 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.602 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
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6S64
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid, MYRISTIC ACID, PALMITIC ACID, ... | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-02 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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6S6J
 | | Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | | Descriptor: | MYRISTIC ACID, Transcriptional enhancer factor TEF-4, ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate | | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | | Deposit date: | 2019-07-03 | | Release date: | 2020-07-22 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Eur.J.Med.Chem., 226, 2021
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4I06
 | | Crystal structure of human Arginase-2 complexed with inhibitor 14 | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | 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: | 2012-11-16 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 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
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3ION
 | | PDK1 in complex with Compound 8h | | Descriptor: | 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine, 3-phosphoinositide-dependent protein kinase 1, SULFATE ION | | Authors: | Olland, A.M. | | Deposit date: | 2009-08-14 | | Release date: | 2010-02-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The identification of 8,9-dimethoxy-5-(2-aminoalkoxy-pyridin-3-yl)-benzo[c][2,7]naphthyridin-4-ylamines as potent inhibitors of 3-phosphoinositide-dependent kinase-1 (PDK-1).
Eur.J.Med.Chem., 45, 2010
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3U6A
 | | Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors | | Descriptor: | Beta-secretase 1, N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide, SULFATE ION | | Authors: | Spurlino, J.C, Alexander, R.S. | | Deposit date: | 2011-10-12 | | Release date: | 2011-11-09 | | Last modified: | 2013-09-04 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Rational design and synthesis of aminopiperazinones as beta-secretase (BACE) inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4KAI
 | | HCV NS5B GT1B N316 with GSK5852A | | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-22 | | Release date: | 2013-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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4KE5
 | | HCV NS5B GT1B N316Y with GSK5852 | | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | | Deposit date: | 2013-04-25 | | Release date: | 2013-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
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3RTP
 | | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration | | Descriptor: | Mitogen-activated protein kinase 10, N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | | Authors: | Bowers, S, Truong, A.P, Neitz, R.J, Hom, R.K, Sealy, J.M, Probst, G.D, Quincy, Q, Peterson, B, Chan, W, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Pan, H, Lin, M, Yao, N, Artis, D.R, Zhang, H, Chen, L, Dryer, M, Samant, B, Zmolek, W, Wong, K, Lorentzen, C, Goldbach, E, Tonn, G, Quinn, K.P, Sauer, J, Wright, S, Powell, K, Ruslim, L, Ren, Z, Bard, F, Yednock, T.A, Griswold-Prenne, I. | | Deposit date: | 2011-05-03 | | Release date: | 2013-05-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and synthesis of brain penetrant selective JNK inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration.
Bioorg.Med.Chem.Lett., 21, 2011
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4J1E
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4IVD
 | | JAK1 kinase (JH1 domain) in complex with compound 34 | | Descriptor: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2013-01-22 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
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4J0T
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J0V
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-01-31 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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4J1I
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | | Authors: | Kuglstatter, A, Stihle, M. | | Deposit date: | 2013-02-01 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease
J.Med.Chem., 56, 2013
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