2BKT
| crystal structure of renin-pf00257567 complex | Descriptor: | 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE, RENIN | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | Deposit date: | 2005-02-18 | Release date: | 2006-04-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2BKS
| crystal structure of Renin-PF00074777 complex | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | Authors: | Powell, N.A, Clay, E.H, Holsworth, D.D, Edmunds, J.J, Bryant, J.W, Ryan, J.M, Jalaie, M, Zhang, E. | Deposit date: | 2005-02-18 | Release date: | 2006-04-05 | Last modified: | 2021-07-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2FS4
| Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | Authors: | Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. | Deposit date: | 2006-01-20 | Release date: | 2006-06-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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2I4Q
| Human renin/PF02342674 complex | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | Deposit date: | 2006-08-22 | Release date: | 2006-10-24 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors. Bioorg.Med.Chem., 15, 2007
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6CDT
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8FH4
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | Authors: | McTigue, M, Johnson, E, Cronin, C. | Deposit date: | 2022-12-13 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.827 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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8FKO
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | Descriptor: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | McTigue, M, Johnson, E, Cronin, C. | Deposit date: | 2022-12-21 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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8FJZ
| Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | McTigue, M, Johnson, E, Cronin, C. | Deposit date: | 2022-12-20 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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8FP1
| PKCeta kinase domain in complex with compound 2 | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type | Authors: | Johnson, E. | Deposit date: | 2023-01-03 | Release date: | 2023-04-05 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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8FP3
| PKCeta kinase domain in complex with compound 11 | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type | Authors: | Johnson, E. | Deposit date: | 2023-01-03 | Release date: | 2023-04-05 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
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4JPG
| 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one, Pyruvate kinase isozymes M1/M2 | Authors: | Greasley, S.E, Hickey, M, Phonephaly, H, Cronin, C. | Deposit date: | 2013-03-19 | Release date: | 2013-05-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators. Bioorg.Med.Chem.Lett., 23, 2013
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5HG9
| EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | Descriptor: | 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG8
| EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG7
| EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | Descriptor: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-01-27 | Last modified: | 2016-03-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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5HG5
| EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | Descriptor: | Epidermal growth factor receptor, GLYCEROL, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, ... | Authors: | Gajiwala, K.S. | Deposit date: | 2016-01-08 | Release date: | 2016-02-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants. J.Med.Chem., 59, 2016
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3ZXZ
| X-ray Structure of PF-04217903 bound to the kinase domain of c-Met | Descriptor: | 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Grodsky, N, Ryan, K, Cui, J.J. | Deposit date: | 2011-08-16 | Release date: | 2011-08-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
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3ZZE
| Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide | Descriptor: | (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Deng, Y, Ryan, K, Cui, J.J. | Deposit date: | 2011-08-31 | Release date: | 2011-09-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
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4AP7
| Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol | Descriptor: | 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Wickersham, J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-26 | Last modified: | 2019-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
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4AOI
| Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile | Descriptor: | 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile, HEPATOCYTE GROWTH FACTOR RECEPTOR | Authors: | McTigue, M, Grodsky, N, Ryan, K, Cui, J.J. | Deposit date: | 2012-03-27 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer. J.Med.Chem., 55, 2012
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3R8A
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7K6O
| Crystal structure of PI3Kalpha inhibitor 10-5429 | Descriptor: | (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.738 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K71
| Crystal structure of PI3Kalpha inhibitor 4-0686 | Descriptor: | 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K6N
| Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K6M
| Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | Descriptor: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | Deposit date: | 2020-09-21 | Release date: | 2021-01-06 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.413 Å) | Cite: | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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4HEE
| Crystal structure of PPARgamma in complex with compound 13 | Descriptor: | 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | Authors: | Han, S. | Deposit date: | 2012-10-03 | Release date: | 2013-08-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-gamma Bioorg.Med.Chem.Lett., 23, 2013
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