6DF4
| TAF1-BD2 in complex with Cpd8 (6-(but-3-en-1-yl)-4-(3-(morpholine-4-carbonyl)phenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | Descriptor: | 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2018-05-14 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like. J. Med. Chem., 61, 2018
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6DF7
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4GFO
| TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | Descriptor: | 1,2-ETHANEDIOL, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, GLYCEROL, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-08-03 | Release date: | 2013-06-19 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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4GIH
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4GFM
| JAK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE | Descriptor: | 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-08-03 | Release date: | 2013-06-19 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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8UN4
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7M0I
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5UQV
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5UQX
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6BQD
| TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2017-11-27 | Release date: | 2019-02-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.136 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
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4EJF
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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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6BQA
| BRD9 bromodomain in complex with 3-(6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Bromodomain-containing protein 9 | Authors: | Murray, J.M, Tang, Y. | Deposit date: | 2017-11-27 | Release date: | 2018-11-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.031 Å) | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des., 33, 2019
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4LF3
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4LEX
| Unliganded crystal structure of mAb7 | Descriptor: | FAB HEAVY CHAIN, FAB LIGHT CHAIN | Authors: | Murray, J.M, Mukund, S. | Deposit date: | 2013-06-26 | Release date: | 2013-11-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Inhibitory mechanism of an allosteric antibody targeting the glucagon receptor. J.Biol.Chem., 288, 2013
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4HGE
| JAK2 kinase (JH1 domain) in complex with compound 8 | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2012-10-08 | Release date: | 2012-10-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors. J.Med.Chem., 55, 2012
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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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5I86
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174 | Descriptor: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I83
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02773986 | Descriptor: | (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, CREB-binding protein, THIOCYANATE ION | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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5I89
| Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02857790 | Descriptor: | (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, ACETATE ION, CALCIUM ION, ... | Authors: | Setser, J.W, Poy, F, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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4FM8
| Crystal Structure of BACE with Compound 12a | Descriptor: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide, 1,2-ETHANEDIOL, Beta-secretase 1, ... | Authors: | Vajdos, F.F, Varghese, A.H. | Deposit date: | 2012-06-15 | Release date: | 2012-10-03 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Spirocyclic sulfamides as beta-secretase 1 (BACE-1) inhibitors for the treatment of Alzheimer's disease: utilization of structure based drug design, WaterMap, and CNS penetration studies to identify centrally efficacious inhibitors. J.Med.Chem., 55, 2012
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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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