Author results

4HCT
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 52
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
Authors:Zapf, C.W., Gerstenberger, B.S., Xing, L., Limburg, D.C., Anderson, D.R., Caspers, N., Han, S., Aulabaugh, A., Kurumbail, R., Shakya, S., Li, X., Spaulding, V., Czerwinski, R.M., Seth, N., Medley, Q.G.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCU
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CRYSTAL STRUCTURE OF ITK IN COMPLEXT WITH COMPOUND 40
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
4HCV
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CRYSTAL STRUCTURE OF ITK IN COMPLEX WITH COMPOUND 53
Descriptor:Tyrosine-protein kinase ITK/TSK, 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Authors:Han, S., Caspers, N.
Deposit date:2012-10-01
Release date:2012-11-14
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.
J.Med.Chem., 55, 2012
6MNY
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CRYSTAL STRUCTURE OF MOUSE BTK KINASE DOMAIN IN COMPLEX WITH COMPOUND 9A
Descriptor:Tyrosine-protein kinase, 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
Authors:Han, S., Caspers, N., Ohren, J.O.
Deposit date:2018-10-03
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.
ACS Med Chem Lett, 10, 2019
2P3G
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CRYSTAL STRUCTURE OF A PYRROLOPYRIDINE INHIBITOR BOUND TO MAPKAP KINASE-2
Descriptor:MAP kinase-activated protein kinase 2, 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2007-03-08
Release date:2007-06-12
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).
J.Med.Chem., 50, 2007
3FYJ
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CRYSTAL STRUCTURE OF AN OPTIMZIED BENZOTHIOPHENE INHIBITOR BOUND TO MAPKAP KINASE-2 (MK-2)
Descriptor:MAP kinase-activated protein kinase 2, (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FYK
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CRYSTAL STRUCTURE OF A BENZTHIOPHENE LEAD BOUND TO MAPKAP KINASE-2 (MK-2)
Descriptor:MAP kinase-activated protein kinase 2, (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-22
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3FZ1
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CRYSTAL STRUCTURE OF A BENZTHIOPHENE INHIBITOR BOUND TO HUMAN CYCLIN-DEPENDENT KINASE-2 (CDK-2)
Descriptor:Cell division protein kinase 2, (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
Authors:Kurumbail, R.G., Caspers, N.
Deposit date:2009-01-23
Release date:2009-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
3HY7
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH MARIMASTAT
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ZINC ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HY9
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:Catalytic Domain of ADAMTS-5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HYG
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3LJT
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide, 1,2-ETHANEDIOL, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N.
Deposit date:2010-01-26
Release date:2010-03-31
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure analysis reveals the flexibility of the ADAMTS-5 active site.
Protein Sci., 20, 2011
3T9T
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CRYSTAL STRUCTURE OF BTK MUTANT (F435T,K596R) COMPLEXED WITH IMIDAZO[1,5-A]QUINOXALINE
Descriptor:Tyrosine-protein kinase ITK/TSK, (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide, GLYCEROL
Authors:Han, S., Caspers, N.
Deposit date:2011-08-03
Release date:2011-10-12
Last modified:2011-10-26
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Imidazo[1,5-a]quinoxalines as irreversible BTK inhibitors for the treatment of rheumatoid arthritis.
Bioorg.Med.Chem.Lett., 21, 2011
4DD8
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ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT
Descriptor:Disintegrin and metalloproteinase domain-containing protein 8, 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, ...
Authors:Hall, T., Shieh, H.S., Day, J.E., Caspers, N., Chrencik, J.E., Williams, J.M., Pegg, L.E., Pauley, A.M., Moon, A.F., Krahn, J.M., Fischer, D.H., Kiefer, J.R., Tomasselli, A.G., Zack, M.D.
Deposit date:2012-01-18
Release date:2012-06-06
Last modified:2012-06-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
4OOL
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CRYSTAL STRUCTURE OF PBP3 IN COMPLEX WITH COMPOUND 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-{[(1,5-DIHYDROXY-4-OXO-1,4-DIHYDROPYRIDIN-2-YL)METHOXY]IMINO}ACETYL]AMINO}-3-OXOPROPYL]OXY}IMINO)PENTANEDIOIC ACID)
Descriptor:Cell division protein FtsI [Peptidoglycan synthetase], (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
Authors:Han, S., Caspers, N., Knafels, J.D.
Deposit date:2014-02-03
Release date:2014-05-07
Last modified:2014-05-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
4OOM
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CRYSTAL STRUCTURE OF PBP3 IN COMPLEX WITH BAL30072 ((2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-{[(1,5-DIHYDROXY-4-OXO-1,4-DIHYDROPYRIDIN-2-YL)METHOXY]IMINO}-N-{(2S)-1-HYDROXY-3-METHYL-3-[(SULFOOXY)AMINO]BUTAN-2-YL}ETHANAMIDE)
Descriptor:Cell division protein FtsI [Peptidoglycan synthetase], (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
Authors:Han, S., Caspers, N., Knafels, J.D.
Deposit date:2014-02-03
Release date:2014-05-07
Last modified:2014-05-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
4OON
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CRYSTAL STRUCTURE OF PBP1A IN COMPLEX WITH COMPOUND 17 ((4Z,8S,11E,14S)-5-(2-AMINO-1,3-THIAZOL-4-YL)-14-(5,6-DIHYDROXY-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)-8-FORMYL-2-METHYL-6-OXO-3,10-DIOXA-4,7,11-TRIAZATETRADECA-4,11-DIENE-2,12,14-TRICARBOXYLIC ACID)
Descriptor:Penicillin-binding protein 1A, (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
Authors:Han, S., Caspers, N., Knafels, J.D.
Deposit date:2014-02-03
Release date:2014-05-07
Last modified:2014-05-21
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.
J.Med.Chem., 57, 2014
2Q1L
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DESIGN AND SYNTHESIS OF PYRROLE-BASED, HEPATOSELECTIVE HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-05-24
Release date:2007-07-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
6BBU
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CRYSTAL STRUCTURE OF JAK1 IN COMPLEX WITH COMPOUND 25
Descriptor:Tyrosine-protein kinase JAK1, N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6BBV
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CRYSTAL STRUCTURE OF JAK2 IN COMPLEX WITH COMPOUND 25
Descriptor:Tyrosine-protein kinase JAK2, N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6CN5
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HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9B IN INVERSE AGONIST CONFORMATION
Descriptor:Nuclear receptor ROR-gamma, 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
6CN6
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RORC2 LBD COMPLEXED WITH COMPOUND 34
Descriptor:Nuclear receptor ROR-gamma, 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
Authors:Kauppi, B., Vajdos, F.
Deposit date:2018-03-07
Release date:2018-09-05
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.
J. Med. Chem., 61, 2018
2Q6B
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DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-06-04
Release date:2007-07-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2Q6C
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DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-06-04
Release date:2007-07-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2R4F
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SUBSTITUTED PYRAZOLES AS HEPATSELECTIVE HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-08-31
Release date:2008-04-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.
J.Med.Chem., 51, 2008
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