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PDB: 24 results

6CPW
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BU of 6cpw by Molmil
Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology
Descriptor: (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Hruza, A, Hruza, A.
Deposit date:2018-03-14
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
9CSG
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BU of 9csg by Molmil
Human Serum Albumin Bound to Cerastecin Compound 5e
Descriptor: 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid, Albumin, MYRISTIC ACID
Authors:Hruza, A, Klein, D.J, Ishchenko, A.
Deposit date:2024-07-23
Release date:2024-09-04
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.914 Å)
Cite:Cerastecin Inhibition of the Lipooligosaccharide Transporter MsbA to Combat Acinetobacter baumannii : From Screening Impurity to In Vivo Efficacy.
J.Med.Chem., 67, 2024
5KE0
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BU of 5ke0 by Molmil
Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers
Descriptor: 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Hruza, A, Lim, J.
Deposit date:2016-06-09
Release date:2016-07-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.
J.Med.Chem., 59, 2016
7RN5
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BU of 7rn5 by Molmil
Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen
Descriptor: ACETYL GROUP, MAGNESIUM ION, PYROPHOSPHATE, ...
Authors:Hruza, A, Strickland, C.L.
Deposit date:2021-07-29
Release date:2021-09-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.
ACS Med Chem Lett, 12, 2021
7RNI
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Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen
Descriptor: ACETYL GROUP, DIMETHYLALLYL DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Hruza, A, Strickland, C.L.
Deposit date:2021-07-29
Release date:2021-09-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.978 Å)
Cite:Discovery of an Anion-Dependent Farnesyltransferase Inhibitor from a Phenotypic Screen.
ACS Med Chem Lett, 12, 2021
4Z0K
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BU of 4z0k by Molmil
Rapid development of two Factor IXa inhibitors from Hit to Lead
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Coagulation factor IX, ...
Authors:Hruza, A, Reichert, P.
Deposit date:2015-03-26
Release date:2015-05-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Rapid development of two factor IXa inhibitors from hit to lead.
Bioorg.Med.Chem.Lett., 25, 2015
4YZU
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BU of 4yzu by Molmil
Rapid development of two Factor IXa inhibitors from Hit to Lead
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Coagulation factor IX, ...
Authors:Hruza, A, Reichert, P.
Deposit date:2015-03-25
Release date:2015-05-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Rapid development of two factor IXa inhibitors from hit to lead.
Bioorg.Med.Chem.Lett., 25, 2015
4ZAE
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BU of 4zae by Molmil
Development of a novel class of potent and selective FIXa inhibitors
Descriptor: 2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Coagulation factor IX, ...
Authors:Hruza, A, Reichert, P.
Deposit date:2015-04-13
Release date:2015-06-03
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Development of a novel class of potent and selective FIXa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
3MYG
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BU of 3myg by Molmil
Aurora A Kinase complexed with SCH 1473759
Descriptor: 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol, Serine/threonine-protein kinase 6, TETRAETHYLENE GLYCOL
Authors:Hruza, A, Prosis, W, Ramanathan, L.
Deposit date:2010-05-10
Release date:2010-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent, Injectable Inhibitor of Aurora Kinases Based on the Imidazo-[1,2-a]-Pyrazine Core.
ACS Med Chem Lett, 1, 2010
3NRM
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BU of 3nrm by Molmil
Imidazo[1,2-a]pyrazine-based Aurora Kinase Inhibitors
Descriptor: N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine, Serine/threonine-protein kinase 6
Authors:Hruza, A.
Deposit date:2010-06-30
Release date:2010-08-18
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Discovery of imidazo[1,2-a]pyrazine-based Aurora kinase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4DFF
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BU of 4dff by Molmil
The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia
Descriptor: 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline, MAGNESIUM ION, ZINC ION, ...
Authors:Ho, G.D, Seganish, W.M, Bercovici, A, Tulshian, D, Greenlee, W.J, Van Rijn, R, Hruza, A, Xiao, L, Rindgen, D, Mullins, D, Guzzi, M, Zhang, X, Bleichardt, C, Hodgson, R.
Deposit date:2012-01-23
Release date:2012-03-14
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
6X5P
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BU of 6x5p by Molmil
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
Descriptor: 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ...
Authors:Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S.
Deposit date:2020-05-26
Release date:2020-06-24
Method:X-RAY DIFFRACTION (1.997 Å)
Cite:Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
5HD7
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BU of 5hd7 by Molmil
Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Descriptor: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
5HD4
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BU of 5hd4 by Molmil
Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Descriptor: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A.
Deposit date:2016-01-04
Release date:2016-02-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
5EGM
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BU of 5egm by Molmil
Development of a novel tricyclic class of potent and selective FIXa inhibitors
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide, Coagulation factor IX, ...
Authors:Meng, D, Andre, P, Bateman, T.J, Berger, R, Chen, Y, Desai, K, Dewnani, S, Ellsworth, K, Feng, D, Geissler, W.M, Guo, L, Hruza, A, Jian, T, Li, H, Parker, D.L, Reichert, P, Sherer, E.C, Smith, C.J, Sonatore, L.M, Tschirret-Guth, R, Wu, J, Xu, J, Zhang, T, Campeau, L, Orr, R, Poirier, M, McCabe-Dunn, j, Araki, K, Nishimura, T, Sakurada, I, Hirabayashi, T, Wood, H.B.
Deposit date:2015-10-27
Release date:2015-11-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.841 Å)
Cite:Development of a novel tricyclic class of potent and selective FIXa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
6X5J
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BU of 6x5j by Molmil
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
Descriptor: 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, Coagulation factor IX, ...
Authors:Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S.
Deposit date:2020-05-26
Release date:2020-06-24
Method:X-RAY DIFFRACTION (2.513 Å)
Cite:Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6X5L
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BU of 6x5l by Molmil
Discovery of Hydroxy Pyrimidine Factor IXa Inhibitors
Descriptor: 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide, CITRIC ACID, Coagulation factor IX, ...
Authors:Jayne, C.L, Andreani, T, Chan, T, Chelliah, M.V, Clasby, M.C, Dwyer, M, Eagen, K.A, Fried, S, Greenlee, W.J, Guo, Z, Hawes, B, Hruza, A, Ingram, R, Keertikar, K.M, Neelamkavil, S, Reichert, P, Xia, Y, Chackalamannil, S.
Deposit date:2020-05-26
Release date:2020-06-24
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.246 Å)
Cite:Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
5TNT
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BU of 5tnt by Molmil
Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Coagulation factor IX, N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide, ...
Authors:Sakurada, I, Endo, T, Hikita, K, Hirabayashi, T, Hosaka, Y, Kato, Y, Maeda, Y, Matsumoto, S, Mizuno, T, Nagasue, A, Nishimura, T, Shimada, S, Shinozaki, M, Taguchi, K, Takeuchi, K, Yokoyama, T, Hruza, A, Reichert, P, Zhang, T, Wood, H.B, Nakao, K, Furusako, S.
Deposit date:2016-10-14
Release date:2017-04-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
3UUO
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BU of 3uuo by Molmil
The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia
Descriptor: 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R.
Deposit date:2011-11-28
Release date:2012-01-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
5TNO
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BU of 5tno by Molmil
Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Coagulation factor IX, SODIUM ION, ...
Authors:Sakurada, I, Endo, T, Hikita, K, Hirabayashi, T, Hosaka, Y, Kato, Y, Maeda, Y, Matsumoto, S, Mizuno, T, Nagasue, H, Nishimura, T, Shimada, S, Shinozaki, M, Taguchi, K, Takeuchi, K, Yokoyama, T, Hruza, A, Reichert, P, Zhang, T, Wood, H.B, Nakao, K, Furusako, S.
Deposit date:2016-10-14
Release date:2017-04-26
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5U6I
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BU of 5u6i by Molmil
Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity
Descriptor: 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION
Authors:Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W.
Deposit date:2016-12-08
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
3VAP
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BU of 3vap by Molmil
Synthesis and SAR Studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off target kinase selectivity
Descriptor: 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium, Aurora kinase A
Authors:Voss, M.E, Rainka, M.P, Fleming, M, Peterson, L.H, Belanger, D.B, Siddiqui, M.A, Hruza, A, Voigt, J, Basso, A.D, Gray, K.
Deposit date:2011-12-29
Release date:2012-05-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Synthesis and SAR studies of imidazo-[1,2-a]-pyrazine Aurora kinase inhibitors with improved off-target kinase selectivity.
Bioorg.Med.Chem.Lett., 22, 2012
3UI7
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BU of 3ui7 by Molmil
Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia
Descriptor: 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ZINC ION, ...
Authors:Yang, S, Smotryski, J, Mcelroy, W, Ho, G, Tulshian, D, Greenlee, W.J, Hodgson, R, Xiao, L, Hruza, A.
Deposit date:2011-11-04
Release date:2011-12-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
3KSQ
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BU of 3ksq by Molmil
Discovery of C-Imidazole Azaheptapyridine FPT Inhibitors
Descriptor: FARNESYL DIPHOSPHATE, Farnesyltransferase, CAAX box, ...
Authors:Zhu, H.Y, Cooper, A.B, Njoroge, G, Kirschmeier, P, Strickland, C, Hruza, A, Girijavallabhan, V.M.
Deposit date:2009-11-23
Release date:2010-01-26
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of C-imidazole azaheptapyridine FPT inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010

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