1COV | | COXSACKIEVIRUS B3 COAT PROTEIN | | Descriptor: | COXSACKIEVIRUS COAT PROTEIN, PALMITIC ACID, MYRISTIC ACID | | Authors: | Muckelbauer, J.K., Rossmann, M.G. | | Deposit date: | 1994-10-19 | | Release date: | 1996-03-08 | | Last modified: | 2011-08-10 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure determination of coxsackievirus B3 to 3.5 A resolution.
Acta Crystallogr.,Sect.D, 51, 1995
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1FT4 | |
3KDT | |
3KDU | |
3OHF | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 (BACE-WT) COMPLEX WITH BMS-655295 AKA N~3~-((1S,2R)-1- BENZYL-2-HYDROXY-3-((3-METHOXYBENZYL)AMINO)PROPYL)-N~1~, N~1~-DIBUTYL-1H-INDOLE-1,3-DICARBOXAMIDE | | Descriptor: | Beta-secretase 1, N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide, IODIDE ION, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2010-08-17 | | Release date: | 2011-04-06 | | Last modified: | 2017-03-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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3OHH | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 (BACE-WT) COMPLEX WITH BMS-681889 AKA N~1~-BUTYL-5-CYANO- N~3~-((1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-((3- METHOXYBENZYL)AMINO)PROPYL)-N~1~-METHYL-1H-INDOLE-1,3- DICARBOXAMIDE | | Descriptor: | Beta-secretase 1, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, SULFATE ION, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2010-08-17 | | Release date: | 2011-04-06 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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3R2F | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 (BACE-WT) COMPLEX WITH BMS-693391 AKA (2S)-2-((3R)-3-ACETAMIDO-3-ISOBUTYL-2-OXO-1-PYRROLIDINYL)-N-((1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-((2R,4R)-4-PROPOXY-2-PYRROLIDINYL)ETHYL)-4-PHENYLBUTANAMIDE | | Descriptor: | Beta-secretase 1, (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2011-03-14 | | Release date: | 2011-08-31 | | Last modified: | 2013-06-19 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE).
Bioorg.Med.Chem.Lett., 21, 2011
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3SKF | |
3SKG | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 (BACE-WT) COMPLEX WITH (2S)-2-((3R)-3-ACETAMIDO-3-ISOBUTYL-2-OXO-1-PYRROLIDINYL)-N-((1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-(1,2,3,4-TETRAHYDRO-3-ISOQUINOLINYL)ETHYL)-4-PHENYLBUTANAMIDE | | Descriptor: | Beta-secretase 1, (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2011-06-22 | | Release date: | 2011-09-07 | | Last modified: | 2012-12-05 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4FSE | |
4FSL | |
4NWM | |
5BPY | |
5BQ0 | |
5JRS | |
5T18 | | CRYSTAL STRUCTURE OF BRUTON AGAMMABULINEMIA TYROSINE KINASE COMPLEXED WITH BMS-986142 AKA (2S)-6-FLUORO-5-[3-(8-FLUORO-1-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-3-YL)-2-METHYLPHENYL]-2-(2-HYDROXYPROPAN-2-YL)-2,3,4,9-TETRAHYDRO-1H-CARBAZOLE-8-CARBOXAMIDE | | Descriptor: | Tyrosine-protein kinase BTK, 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-08-18 | | Release date: | 2017-03-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.
J. Med. Chem., 59, 2016
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5TKD | | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-10-06 | | Release date: | 2016-12-28 | | Last modified: | 2018-08-29 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
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3BC5 | | X-RAY CRYSTAL STRUCTURE OF HUMAN PPAR GAMMA WITH 2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID | | Descriptor: | Peroxisome proliferator-activated receptor gamma, (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2007-11-12 | | Release date: | 2008-11-18 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists.
Bioorg.Med.Chem.Lett., 19, 2009
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4WOV | | CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide, SULFATE ION | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2014-10-16 | | Release date: | 2015-03-18 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Tyrosine Kinase 2-mediated Signal Transduction in T Lymphocytes Is Blocked by Pharmacological Stabilization of Its Pseudokinase Domain.
J.Biol.Chem., 290, 2015
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5TOL | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-10-18 | | Release date: | 2016-11-23 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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4NWK | | CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH BMS-605339 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4R)-N-((1R,2S)-1-((CYCLOPROPYLSULFONYL)CARBA MOYL)-2-VINYLCYCLOPROPYL)-4-((6-METHOXY-1-ISOQUINOLINYL)OX Y)-L-PROLINAMIDE | | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ZINC ION, ... | | Authors: | Muckelbauer, J.K., Klei, H.E. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-26 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
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4NWL | | CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH BMS-650032 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4R)-4-((7-CHLORO-4-METHOXY-1-ISOQUINOLINYL)O XY)-N-((1R,2S)-1-((CYCLOPROPYLSULFONYL)CARBAMOYL)-2-VINYLC YCLOPROPYL)-L-PROLINAMIDE | | Descriptor: | HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION | | Authors: | Muckelbauer, J.K., Klei, H.E. | | Deposit date: | 2013-12-06 | | Release date: | 2014-03-26 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
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5JY3 | |
2B52 | | HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH DPH-042562 | | Descriptor: | Cell division protein kinase 2, 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA | | Authors: | Muckelbauer, J. | | Deposit date: | 2005-09-27 | | Release date: | 2005-10-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. Part 4: Heterocycles at C3
Bioorg.Med.Chem.Lett., 14, 2004
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2B53 | |
