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2VYA
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CRYSTAL STRUCTURE OF FATTY ACID AMIDE HYDROLASE CONJUGATED WITH THE DRUG-LIKE INHIBITOR PF-750
Descriptor:FATTY-ACID AMIDE HYDROLASE 1, UNKNOWN ATOM OR ION, 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid, ...
Authors:Mileni, M., Johnson, D.S., Wang, Z., Everdeen, D.S., Liimatta, M., Pabst, B., Bhattacharya, K., Nugent, R.A., Kamtekar, S., Cravatt, B.F., Ahn, K., Stevens, R.C.
Deposit date:2008-07-22
Release date:2008-09-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structure-Guided Inhibitor Design for Human Faah by Interspecies Active Site Conversion.
Proc.Natl.Acad.Sci.USA, 105, 2008
4GVJ
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TYK2 (JH1) IN COMPLEX WITH ADENOSINE DI-PHOSPHATE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION
Authors:Liang, J., Abbema, A.V., Bao, L., Barrett, K., Beresini, M., Berezhkovskiy, L., Blair, W., Chang, C., Driscoll, J., Eigenbrot, C., Ghilardi, N., Gibbons, P., Halladay, J., Johnson, A., Kohli, P.B., Lai, Y., Liimatta, M., Mantik, P., Menghrajani, K., Murray, J., Sambrone, A., Shao, Y., Shia, S., Shin, Y., Smith, J., Sohn, S., Stanley, M., Tsui, V., Ultsch, M., Wu, L., Zhang, B., Magnuson, S.
Deposit date:2012-08-30
Release date:2013-08-14
Last modified:2016-06-08
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4EHZ
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THE JAK1 KINASE DOMAIN IN COMPLEX WITH INHIBITOR
Descriptor:Tyrosine-protein kinase JAK1, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, 1,2-ETHANEDIOL
Authors:Lupardus, P.J., Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2013-01-23
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
4EI4
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 20
Descriptor:Tyrosine-protein kinase JAK1, (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol
Authors:Eigenbrot, C., Steffek, M.
Deposit date:2012-04-04
Release date:2012-07-04
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
2WAP
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3D-CRYSTAL STRUCTURE OF HUMANIZED-RAT FATTY ACID AMIDE HYDROLASE (FAAH) CONJUGATED WITH THE DRUG-LIKE UREA INHIBITOR PF-3845
Descriptor:FATTY-ACID AMIDE HYDROLASE 1, 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid, CHLORIDE ION, ...
Authors:Mileni, M., Kamtekar, S., Stevens, R.C.
Deposit date:2009-02-11
Release date:2009-05-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery and Characterization of a Highly Selective Faah Inhibitor that Reduces Inflammatory Pain.
Chem.Biol., 16, 2009
4E4L
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 30
Descriptor:Tyrosine-protein kinase JAK1, 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4M
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JAK2 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 30
Descriptor:Tyrosine-protein kinase JAK2, 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E4N
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 49
Descriptor:Tyrosine-protein kinase JAK1, tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate
Authors:Eigenbrot, C.
Deposit date:2012-03-13
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E5W
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 26
Descriptor: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, DI(HYDROXYETHYL)ETHER
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
4E6D
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JAK2 KINASE (JH1 DOMAIN) TRIPLE MUTANT IN COMPLEX WITH COMPOUND 7
Descriptor:Tyrosine-protein kinase JAK2, 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile, GLYCEROL
Authors:Murray, J.M.
Deposit date:2012-03-15
Release date:2012-05-30
Last modified:2012-07-11
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
4E6Q
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JAK2 KINASE (JH1 DOMAIN) TRIPLE MUTANT IN COMPLEX WITH COMPOUND 12
Descriptor:Tyrosine-protein kinase JAK2, 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
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
4F08
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DISCOVERY AND OPTIMIZATION OF C-2 METHYL IMIDAZO-PYRROLOPYRIDINES AS POTENT AND ORALLY BIOAVAILABLE JAK1 INHIBITORS WITH SELECTIVITY OVER JAK2
Descriptor:Tyrosine-protein kinase JAK2, 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2013-05-29
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4F09
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DISCOVERY AND OPTIMIZATION OF C-2 METHYL IMIDAZO-PYRROLOPYRIDINES AS POTENT AND ORALLY BIOAVAILABLE JAK1 INHIBITORS WITH SELECTIVITY OVER JAK2
Descriptor:Tyrosine-protein kinase JAK2, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
Authors:Murray, J.M.
Deposit date:2012-05-03
Release date:2012-07-04
Last modified:2012-07-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
J.Med.Chem., 55, 2012
4FK6
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 72
Descriptor:Tyrosine-protein kinase JAK1, N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide
Authors:Eigenbrot, C., Steffek, M.
Deposit date:2012-06-12
Release date:2012-11-07
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2.
Bioorg.Med.Chem.Lett., 22, 2012
4GFM
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JAK2 KINASE (JH1 DOMAIN) WITH 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor:Tyrosine-protein kinase JAK2, 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
Authors:Eigenbrot, C., Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GFO
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TYK2 KINASE (JH1 DOMAIN) WITH 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Eigenbrot, C., Ultsch, M.
Deposit date:2012-08-03
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GIH
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TYK2 (JH1) IN COMPLEX WITH 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Authors:Ultsch, M.H.
Deposit date:2012-08-08
Release date:2013-06-19
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4GMY
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JAK2 KINASE (JH1 DOMAIN) IN COMPLEX WITH 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE
Descriptor:Tyrosine-protein kinase JAK2, 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Authors:Murray, J.M., Shia, S.
Deposit date:2012-08-16
Release date:2013-06-19
Last modified:2013-08-07
Method:X-RAY DIFFRACTION (2.403 Å)
Cite:Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
4IVA
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JAK2 KINASE (JH1 DOMAIN) IN COMPLEX WITH THE INHIBITOR TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE
Descriptor:Tyrosine-protein kinase JAK2, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Authors:Eigenbrot, C., Shia, S.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4IVB
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH THE INHIBITOR TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE
Descriptor:Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
Authors:Eigenbrot, C., Steffek, M.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4IVC
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH THE INHIBITOR (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE
Descriptor:Tyrosine-protein kinase JAK1, (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
Authors:Eigenbrot, C., Shia, S.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4IVD
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 34
Descriptor:Tyrosine-protein kinase JAK1, 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
Authors:Eigenbrot, C., Steffek, M.
Deposit date:2013-01-22
Release date:2013-05-22
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2.
J.Med.Chem., 56, 2013
4K6Z
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THE JAK1 KINASE DOMAIN IN COMPLEX WITH COMPOUND 37
Descriptor:Tyrosine-protein kinase JAK1, (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
Authors:Fong, R., Lupardus, P.J.
Deposit date:2013-04-16
Release date:2013-10-02
Last modified:2013-10-23
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4K77
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JAK1 KINASE (JH1 DOMAIN) IN COMPLEX WITH COMPOUND 6
Descriptor:Tyrosine-protein kinase JAK1, 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
Authors:Eigenbrot, C., Shia, S.
Deposit date:2013-04-16
Release date:2013-10-02
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
6N77
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STRUCTURE OF THE HUMAN JAK1 KINASE DOMAIN WITH COMPOUND 15
Descriptor:Tyrosine-protein kinase JAK1, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, GLYCEROL
Authors:Lupardus, P.J., Brown, D.
Deposit date:2018-11-27
Release date:2019-04-24
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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