6CBX
 
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ... | | Authors: | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-05 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497
to be published
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6CBY
 | | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF9975 | | Descriptor: | N-lysine methyltransferase SMYD2, ZINC ION, [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone | | Authors: | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-05 | | Release date: | 2018-03-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase.
J.Med.Chem., 62, 2019
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5WCG
 | | SET and MYND Domain Containing protein 2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-lysine methyltransferase SMYD2, ... | | Authors: | Dong, A, Zeng, H, Walker, J.R, Hutch, A, Seitova, A, Tatlock, J, Kumpf, R, Owen, A, Taylor, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-30 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The crystal structure of SMYD2 in complex with compound MTF003
to be published
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2W3K
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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2W3I
 | | Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2 | | Descriptor: | (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine-1,2-dicarboxamide, CALCIUM ION, COAGULATION FACTOR X, ... | | Authors: | Zhang, E, Mochalkin, I, Casimiro-Garcia, A, Van Huis, C.A. | | Deposit date: | 2008-11-12 | | Release date: | 2009-04-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.
Bioorg.Med.Chem., 17, 2009
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3R8A
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7SLY
 | | Vanin-1 complexed with Compound 27 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLX
 | | Vanin-1 complexed with Compound 11 | | Descriptor: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-26 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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7SLV
 | | Vanin-1 complexed with Compound 3 | | Descriptor: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, Pantetheinase, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-12 | | Last modified: | 2022-01-26 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
J.Med.Chem., 65, 2022
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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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3IA6
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6DB3
 | | JAK3 with Cyanamide CP23 | | Descriptor: | Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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6DUD
 | | JAK3 with cyanamide CP12 | | Descriptor: | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-06-20 | | Release date: | 2018-11-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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6DB4
 | | JAK3 with Cyanamide CP34 | | Descriptor: | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-28 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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6DA4
 | | JAK3 with Cyanamide CP10 | | Descriptor: | (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-01 | | Release date: | 2018-11-28 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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2Q8S
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7JY3
 | | Structure of HbA with compound 23 (PF-07059013) | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JXZ
 | | Structure of HbA with compound (S)-4 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JY0
 | | Structure of HbA with compound 9 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JY1
 | | Structure of HbA with compound 19 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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5TOZ
 | | JAK3 with covalent inhibitor PF-06651600 | | Descriptor: | 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-10-19 | | Release date: | 2016-11-09 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
ACS Chem. Biol., 11, 2016
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5TTU
 | | Jak3 with covalent inhibitor 7 | | Descriptor: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-22 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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5TTS
 | | Jak3 with covalent inhibitor 4 | | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-22 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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5TTV
 | | Jak3 with covalent inhibitor 6 | | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2017-03-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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2PHB
 | | An Orally Efficacious Factor Xa Inhibitor | | Descriptor: | (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE, CALCIUM ION, Coagulation factor X, ... | | Authors: | Zhang, E, Kohrt, J.T, Bigge, C.F, Finzel, B.C. | | Deposit date: | 2007-04-10 | | Release date: | 2008-03-25 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The discovery of (2R,4R)-N-(4-chlorophenyl)-N- (2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PD 0348292), an orally efficacious factor Xa inhibitor
Chem.Biol.Drug Des., 70, 2007
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