Author results

3TUC
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH 1-BENZYL-N-(5-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PYRIDIN-2-YL)-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase SYK, 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
Authors:Lovering, F., McDonald, J., Whitlock, G., Glossop, P., Phillips, C., Sabnis, Y., Ryan, M., Fitz, L., Lee, J., Chang, J.S., Han, S., Kurumbail, R., Thorarenson, A.
Deposit date:2011-09-16
Release date:2012-08-29
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
3TUD
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH N-(4-METHYL-3-(8-METHYL-7-OXO-2-(PHENYLAMINO)-7,8-DIHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL)PHENYL)-3-(TRIFLUOROMETHYL)BENZAMIDE
Descriptor:Tyrosine-protein kinase SYK, N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
Authors:Lovering, F., McDonald, J., Whitlock, G., Glossop, P., Phillips, C., Sabnis, Y., Ryan, M., Fitz, L., Lee, J., Chang, J.S., Han, S., Kurumbail, R., Thorarenson, A.
Deposit date:2011-09-16
Release date:2012-08-29
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
2PJT
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF MMP-13 COMPLEXED WITH WAY-344
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Xu, Z., Huang, A., Lovering, F., Levin, J.I., Mosyak, L.
Deposit date:2007-04-16
Release date:2008-04-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket.
Bioorg.Med.Chem., 15, 2007
5VIL
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 6)
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide, DIMETHYL SULFOXIDE
Authors:Jasti, J., Chang, J., Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
5VIO
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CRYSTAL STRUCTURE OF ASK1 KINASE DOMAIN WITH A POTENT INHIBITOR (ANALOG 13)
Descriptor:Mitogen-activated protein kinase kinase kinase 5, 4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
Authors:Jasti, J., Chang, J., Kurumbail, R.
Deposit date:2017-04-17
Release date:2018-01-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.
Eur J Med Chem, 145, 2017
3FPM
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CRYSTAL STRUCTURE OF A SQUARATE INHIBITOR BOUND TO MAPKAP KINASE-2
Descriptor:MAP kinase-activated protein kinase 2, 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
Authors:Parris, K.D.
Deposit date:2009-01-05
Release date:2009-04-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)
Bioorg.Med.Chem., 17, 2009
3TUB
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CRYSTAL STRUCTURE OF SYK KINASE DOMAIN WITH 1-(5-(6,7-DIMETHOXYQUINOLIN-4-YLOXY)PYRIDIN-2-YL)-3-((1R,2S)-2-PHENYLCYCLOPROPYL)UREA
Descriptor:Tyrosine-protein kinase SYK, 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
Authors:Han, S.
Deposit date:2011-09-16
Release date:2012-08-29
Last modified:2012-10-17
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Identification of Type-II Inhibitors Using Kinase Structures.
Chem.Biol.Drug Des., 80, 2012
5C26
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CRYSTAL STRUCTURE OF SYK IN COMPLEX WITH COMPOUND 1
Descriptor:Tyrosine-protein kinase SYK, GLU-VAL-PTR-GLU-SER-PRO, 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
Authors:Han, S., Chang, J.
Deposit date:2015-06-15
Release date:2015-10-07
Last modified:2016-02-03
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
5C27
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CRYSTAL STRUCTURE OF SYK IN COMPLEX WITH COMPOUND 2
Descriptor:Tyrosine-protein kinase SYK, GLU-VAL-TYR-GLU-SER, 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, ...
Authors:Han, S., Chang, J.
Deposit date:2015-06-15
Release date:2015-10-07
Last modified:2016-02-03
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
1ZTQ
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF MMP-13 COMPLEXED WITH WAY-033
Descriptor:Collagenase 3, ZINC ION, CALCIUM ION, ...
Authors:Wu, J., Rush III, T.S., Hotchandani, R., Du, X., Geck, M., Collins, E., Xu, Z.B., Skotnicki, J., Levin, J.I., Lovering, F.
Deposit date:2005-05-27
Release date:2006-05-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of potent and selective MMP-13 inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
5V8O
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DISCOVERY OF A HIGH AFFINITY INHIBITOR OF CGAS
Descriptor:Cyclic GMP-AMP synthase, ZINC ION, 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
Authors:Hall, J.
Deposit date:2017-03-22
Release date:2017-09-27
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
6NAO
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DISCOVERY OF A HIGH AFFINITY INHIBITOR OF CGAS
Descriptor:CYCLIC GMP-AMP SYNTHASE, ZINC ION, (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
Authors:Hall, J.
Deposit date:2018-12-06
Release date:2018-12-19
Method:X-RAY DIFFRACTION (3.23 Å)
Cite:Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
3L38
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BACE1 IN COMPLEX WITH THE AMINOPYRIDINE COMPOUND 44
Descriptor:Beta-secretase 1, 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3L3A
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BACE-1 WITH THE AMINOPYRIDINE COMPOUND 32
Descriptor:Beta-secretase 1, 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile
Authors:Olland, A.M., Chopra, R.
Deposit date:2009-12-16
Release date:2010-04-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.362 Å)
Cite:Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010