2G1S
 
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-14 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G24
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G20
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Ketopiperazine-based renin inhibitors: optimization of the
Bioorg.Med.Chem.Lett., 16, 2006
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2G22
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G21
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | 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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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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2G1Y
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G1R
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-14 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G26
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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2G27
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | | Descriptor: | METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
BIOORG.MED.CHEM.LETT., 16, 2006
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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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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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6CDT
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2G1N
 | | Ketopiperazine-based renin inhibitors: Optimization of the "C" ring | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE, Renin | | Authors: | Holsworth, D.D. | | Deposit date: | 2006-02-14 | | Release date: | 2006-06-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Ketopiperazine-based renin inhibitors: Optimization of the "C" ring
BIOORG.MED.CHEM.LETT., 16, 2006
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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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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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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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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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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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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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