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5FI4
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DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, GLYCEROL, ...
Authors:Elling, R.A., Knapp, M.S., Han, W., Daniel, L.M., Xy, Y., Burger, M.T., Ni, Z., Smith, A., Lan, J., Williams, T., Verhagen, J., Huh, K., Merritt, H., Chan, J., Kaufman, S., Voliva, C.F., Pecchi, S.
Deposit date:2015-12-22
Release date:2016-02-03
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
3P2B
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH 3-(2-MORPHOLINO-6-(PYRIDIN-3-YLAMINO)PYRIMIDIN-4-YL)PHENOL
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
Authors:Knapp, M.S., Elling, R.A., Ornelas, E.
Deposit date:2010-10-01
Release date:2011-08-17
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification and structure-activity relationship of 2-morpholino 6-(3-hydroxyphenyl) pyrimidines, a class of potent and selective PI3 kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4KZ0
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STRUCTURE OF PI3K GAMMA WITH IMIDAZOPYRIDINE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate, SULFATE ION
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
4KZC
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STRUCTURE OF PI3K GAMMA WITH IMIDAZOPYRIDINE INHIBITORS
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, SULFATE ION
Authors:Knapp, M.S., Elling, E.A.
Deposit date:2013-05-29
Release date:2013-07-17
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
2GDO
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4-(AMINOALKYLAMINO)-3-BENZIMIDAZOLE-QUINOLINONES AS POTENT CHK1 INHIBITORS
Descriptor:Serine/threonine-protein kinase Chk1, SULFATE ION, 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
Authors:Le, V., Dove, J., Fang, E., Bussiere, D.E.
Deposit date:2006-03-16
Release date:2007-03-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:4-(Aminoalkylamino)-3-benzimidazole-quinolinones as potent CHK-1 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
3TJP
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH N6-(3,4-DIMETHOXYPHENYL)-2-MORPHOLINO-[4,5'-BIPYRIMIDINE]-2',6-DIAMINE
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine, SULFATE ION
Authors:Knapp, M.S., Elling, R.A., Ornelas, E.
Deposit date:2011-08-24
Release date:2012-08-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer
To be Published
4ZJI
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PAK1 IN COMPLEX WITH 2-CHLORO-5-ETHYL-8-FLUORO-11-(4-METHYLPIPERAZIN-1-YL)-DIBENZODIAZEPINE
Descriptor:Serine/threonine-protein kinase PAK 1, 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine, MAGNESIUM ION
Authors:Gutmann, S., Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
4ZJJ
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PAK1 IN COMPLEX WITH (S)-N-(TERT-BUTYL)-3-((2-CHLORO-5-ETHYL-8-FLUORO-DIBENZODIAZEPIN-11-YL)AMINO)PYRROLIDINE-1-CARBOXAMIDE
Descriptor:Serine/threonine-protein kinase PAK 1, (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide, MAGNESIUM ION
Authors:Gutmann, S., Rummel, G.
Deposit date:2015-04-29
Release date:2015-06-24
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
4ZLO
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SERINE/THREONINE-PROTEIN KINASE PAK1 COMPLEXED WITH A DIBENZODIAZEPINE: IDENTIFICATION OF AN ALLOSTERIC SITE ON PAK1
Descriptor:Serine/threonine-protein kinase PAK 1, 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL
Authors:Bellamacina, C.R., Bussiere, D.E.
Deposit date:2015-05-01
Release date:2015-08-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
3SD5
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CRYSTAL STRUCTURE OF PI3K GAMMA WITH 5-(2,4-DIMORPHOLINOPYRIMIDIN-6-YL)-4-(TRIFLUOROMETHYL)PYRIDIN-2-AMINE
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2011-06-08
Release date:2012-01-04
Last modified:2012-02-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Identification and Characterization of NVP-BKM120, an Orally Available Pan-Class I PI3-Kinase Inhibitor.
Mol.Cancer Ther., 11, 2012