6NO9
 
 | | PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Murray, J.M, Noland, C. | | Deposit date: | 2019-01-15 | | Release date: | 2019-02-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.712 Å) | | Cite: | Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J. Med. Chem., 62, 2019
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6NO8
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4E5W
 | | JAK1 kinase (JH1 domain) in complex with compound 26 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Tyrosine-protein kinase JAK1, [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-14 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6D
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 | | Descriptor: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-15 | | Release date: | 2012-05-30 | | Last modified: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E6Q
 | | JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 | | Descriptor: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | | Authors: | Murray, J.M. | | Deposit date: | 2012-03-15 | | Release date: | 2012-05-30 | | Last modified: | 2012-07-11 | | Method: | X-RAY DIFFRACTION (1.948 Å) | | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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5JTJ
 | | USP7CD-CTP in complex with Ubiquitin | | Descriptor: | CALCIUM ION, Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7,Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2016-05-09 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.321 Å) | | Cite: | Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
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5JTV
 | | USP7CD-UBL45 in complex with Ubiquitin | | Descriptor: | Polyubiquitin-B, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2016-05-09 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.312 Å) | | Cite: | Molecular Understanding of USP7 Substrate Recognition and C-Terminal Activation.
Structure, 24, 2016
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4ERS
 | | A Molecular Basis for Negative Regulation of the Glucagon Receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, Fab light chain, ... | | Authors: | Murray, J.M, Koth, C.M, Mukund, S. | | Deposit date: | 2012-04-20 | | Release date: | 2012-08-29 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.637 Å) | | Cite: | Molecular basis for negative regulation of the glucagon receptor.
Proc.Natl.Acad.Sci.USA, 109, 2012
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3T8M
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7SIY
 | | cCBL TKB domain in complex with pZAP70 peptide | | Descriptor: | E3 ubiquitin-protein ligase CBL, MAGNESIUM ION, Peptide from Tyrosine-protein kinase ZAP-70 | | Authors: | Murray, J.M, Yu, C. | | Deposit date: | 2021-10-15 | | Release date: | 2022-11-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | cCBL TKB domain in complex with pZAP70 peptide
To Be Published
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5VRG
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5VZS
 | | BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | | Descriptor: | 1,2-ETHANEDIOL, 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, Bromodomain-containing protein 4 | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-29 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300
To be published
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5VRH
 | | Apolipoprotein N-acyltransferase C387S active site mutant | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apolipoprotein N-acyltransferase, ... | | Authors: | Murray, J.M, Noland, C.L. | | Deposit date: | 2017-05-10 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | Structural insights into lipoprotein N-acylation by Escherichia coli apolipoprotein N-acyltransferase.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5WHC
 | | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | | Descriptor: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Murray, J.M, Rouge, L. | | Deposit date: | 2017-07-16 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.548 Å) | | Cite: | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
J. Med. Chem., 60, 2017
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6ALB
 | | CREBBP bromodomain in complex with Cpd 30 (1-(3-(3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CREB-binding protein, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-08-07 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Design and Synthesis of A Biaryl Series As Inhibitors for the Bromodomains of CBP/P300
To be published
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6AUD
 | | PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | | Descriptor: | 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Murray, J.M, Ultsch, M. | | Deposit date: | 2017-08-31 | | Release date: | 2017-11-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.015 Å) | | Cite: | Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8, 2017
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5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0I
 | | CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5V80
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5UQX
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5W0E
 | | CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | | Descriptor: | 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-02-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
J. Med. Chem., 60, 2017
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5W0F
 | | CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5W0L
 | | CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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5V84
 | | CECR2 in complex with Cpd6 (6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide) | | Descriptor: | Cat eye syndrome critical region protein 2, N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide, SULFATE ION | | Authors: | Murray, J.M, Kiefer, J.R, Jayaran, H, Bellon, S, Boy, F. | | Deposit date: | 2017-03-21 | | Release date: | 2017-06-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | GNE-886: A Potent and Selective Inhibitor of the Cat Eye Syndrome Chromosome Region Candidate 2 Bromodomain (CECR2).
ACS Med Chem Lett, 8, 2017
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6ALC
 | | CREBBP bromodomain in complex with Cpd 4 (1-(1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one, CREB-binding protein, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-08-07 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.391 Å) | | Cite: | Design and synthesis of a biaryl series as inhibitors for the bromodomains of CBP/P300.
Bioorg. Med. Chem. Lett., 28, 2018
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