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2WI1
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI2
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, DIMETHYL SULFOXIDE, 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI3
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP 90-ALPHA, MAGNESIUM ION, ...
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI4
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP 90-ALPHA, 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI5
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI6
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI7
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2X39
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STRUCTURE OF 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN- 4-YL)PIPERIDINE-4-CARBOXAMIDE BOUND TO PKB
Descriptor:RAC-BETA SERINE/THREONINE-PROTEIN KINASE, GLYCOGEN SYNTHASE KINASE-3 BETA, 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
Authors:Davies, T.G., McHardy, T., Caldwell, J.J., Cheung, K.M., Hunter, L.J., Taylor, K., Rowlands, M., Ruddle, R., Henley, A., Brandon, A.D., Valenti, M., Fazal, L., Seavers, L., Raynaud, F.I., Eccles, S.A., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2010-01-22
Release date:2010-02-23
Last modified:2011-09-21
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
2XH5
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STRUCTURE OF 4-(4-TERT-BUTYLBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4- YL)PIPERIDIN-4-AMINE BOUND TO PKB
Descriptor:RAC-BETA SERINE/THREONINE-PROTEIN KINASE, GLYCOGEN SYNTHASE KINASE-3 BETA, 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Authors:Davies, T.G., McHardy, T., Caldwell, J.J., Cheung, K.M., Hunter, L.J., Taylor, K., Rowlands, M., Ruddle, R., Henley, A., Brandon, A.D., Valenti, M., Fazal, L., Seavers, L., Raynaud, F.I., Eccles, S.A., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2010-06-09
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
2YM3
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CRYSTAL STRUCTURE OF CHECKPOINT KINASE 1 (CHK1) IN COMPLEX WITH INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE, 1,2-ETHANEDIOL
Authors:Reader, J.C., Matthews, T.P., Klair, S., Cheung, K.M.J., Scanlon, J., Proisy, N., Addison, G., Ellard, J., Piton, N., Taylor, S., Cherry, M., Fisher, M., Boxall, K., Burns, S., Walton, M.I., Westwood, I.M., Hayes, A., Eve, P., Valenti, M., Brandon, A.H., Box, G., vanMontfort, R.L.M., Williams, D.H., Aherne, G.W., Raynaud, F.I., Eccles, S.A., Garrett, M.D., Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.007 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM4
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CRYSTAL STRUCTURE OF CHECKPOINT KINASE 1 (CHK1) IN COMPLEX WITH INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate, 1,2-ETHANEDIOL
Authors:Reader, J.C., Matthews, T.P., Klair, S., Cheung, K.M.J., Scanlon, J., Proisy, N., Addison, G., Ellard, J., Piton, N., Taylor, S., Cherry, M., Fisher, M., Boxall, K., Burns, S., Walton, M.I., Westwood, I.M., Hayes, A., Eve, P., Valenti, M., Brandon, A.H., Box, G., vanMontfort, R.L.M., Williams, D.H., Aherne, G.W., Raynaud, F.I., Eccles, S.A., Garrett, M.D., Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM5
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CRYSTAL STRUCTURE OF CHECKPOINT KINASE 1 (CHK1) IN COMPLEX WITH INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL, 1,2-ETHANEDIOL
Authors:Reader, J.C., Matthews, T.P., Klair, S., Cheung, K.M.J., Scanlon, J., Proisy, N., Addison, G., Ellard, J., Piton, N., Taylor, S., Cherry, M., Fisher, M., Boxall, K., Burns, S., Walton, M.I., Westwood, I.M., Hayes, A., Eve, P., Valenti, M., Brandon, A.H., Box, G., vanMontfort, R.L.M., Williams, D.H., Aherne, G.W., Raynaud, F.I., Eccles, S.A., Garrett, M.D., Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM6
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CRYSTAL STRUCTURE OF CHECKPOINT KINASE 1 (CHK1) IN COMPLEX WITH INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine, 1,2-ETHANEDIOL
Authors:Reader, J.C., Matthews, T.P., Klair, S., Cheung, K.M.J., Scanlon, J., Proisy, N., Addison, G., Ellard, J., Piton, N., Taylor, S., Cherry, M., Fisher, M., Boxall, K., Burns, S., Walton, M.I., Westwood, I.M., Hayes, A., Eve, P., Valenti, M., Brandon, A.H., Box, G., vanMontfort, R.L.M., Williams, D.H., Aherne, G.W., Raynaud, F.I., Eccles, S.A., Garrett, M.D., Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM7
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CRYSTAL STRUCTURE OF CHECKPOINT KINASE 1 (CHK1) IN COMPLEX WITH INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile, 1,2-ETHANEDIOL
Authors:Reader, J.C., Matthews, T.P., Klair, S., Cheung, K.M.J., Scanlon, J., Proisy, N., Addison, G., Ellard, J., Piton, N., Taylor, S., Cherry, M., Fisher, M., Boxall, K., Burns, S., Walton, M.I., Westwood, I.M., Hayes, A., Eve, P., Valenti, M., Brandon, A.H., Box, G., vanMontfort, R.L.M., Williams, D.H., Aherne, G.W., Raynaud, F.I., Eccles, S.A., Garrett, M.D., Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
2YM8
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CRYSTAL STRUCTURE OF CHECKPOINT KINASE 1 (CHK1) IN COMPLEX WITH INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE, 1,2-ETHANEDIOL
Authors:Reader, J.C., Matthews, T.P., Klair, S., Cheung, K.M.J., Scanlon, J., Proisy, N., Addison, G., Ellard, J., Piton, N., Taylor, S., Cherry, M., Fisher, M., Boxall, K., Burns, S., Walton, M.I., Westwood, I.M., Hayes, A., Eve, P., Valenti, M., Brandon, A.H., Box, G., vanMontfort, R.L.M., Williams, D.H., Aherne, G.W., Raynaud, F.I., Eccles, S.A., Garrett, M.D., Collins, I.
Deposit date:2011-06-06
Release date:2012-01-11
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
J.Med.Chem., 54, 2011
4C4E
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, PENTAETHYLENE GLYCOL, ...
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4F
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, ...
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4G
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ...
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4H
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4I
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
4C4J
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STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Authors:Naud, S., Westwood, I.M., Faisal, A., Sheldrake, P., Bavetsias, V., Atrash, B., Liu, M., Hayes, A., Schmitt, J., Wood, A., Choi, V., Boxall, K., Mak, G., Gurden, M., Valenti, M., de Haven Brandon, A., Henley, A., Baker, R., McAndrew, C., Matijssen, B., Burke, R., Eccles, S.A., Raynaud, F.I., Linardopoulos, S., van Montfort, R., Blagg, J.
Deposit date:2013-09-05
Release date:2013-12-04
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1).
J.Med.Chem., 56, 2013
5EH0
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine, DIMETHYL SULFOXIDE
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-27
Release date:2016-04-20
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
5EHL
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-28
Release date:2016-11-09
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
5EHO
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine, DIMETHYL SULFOXIDE
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-28
Release date:2016-11-09
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
5EHY
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ...
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-29
Release date:2016-04-20
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
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