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2BGD
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STRUCTURE-BASED DESIGN OF PROTEIN TYROSINE PHOSPHATASE-1B INHIBITORS
Descriptor:PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1, 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, ...
Authors:Black, E., Breed, J., Breeze, A.L., Embrey, K., Garcia, R., Gero, T.W., Godfrey, L., Kenny, P.W., Morley, A.D., Minshull, C.A., Pannifer, A.D., Read, J., Rees, A., Russell, D.J., Toader, D., Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2BGE
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STRUCTURE-BASED DESIGN OF PROTEIN TYROSINE PHOSPHATASE-1B INHIBITORS
Descriptor:PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1, 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
Authors:Black, E., Breed, J., Breeze, A.L., Embrey, K., Garcia, R., Gero, T.W., Godfrey, L., Kenny, P.W., Morley, A.D., Minshull, C.A., Pannifer, A.D., Read, J., Rees, A., Russell, D.J., Toader, D., Tucker, J.
Deposit date:2004-12-21
Release date:2005-05-04
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
2YER
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SYNTHESIS AND EVALUATION OF TRIAZOLONES AS CHECKPOINT KINASE 1 INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SULFATE ION, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Vallentine, A., White, A., Otterbein, L.
Deposit date:2011-03-30
Release date:2012-03-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
2YEX
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SYNTHESIS AND EVALUATION OF TRIAZOLONES AS CHECKPOINT KINASE 1 INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, GLYCEROL, 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Vallentine, A., White, A.
Deposit date:2011-03-31
Release date:2012-03-14
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
2YDI
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DISCOVERY OF CHECKPOINT KINASE INHIBITOR AZD7762 BY STRUCTURE BASED DESIGN AND OPTIMIZATION OF THIOPHENE CARBOXAMIDE UREAS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2011-03-21
Release date:2012-04-04
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
2YDJ
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DISCOVERY OF CHECKPOINT KINASE INHIBITOR AZD7762 BY STRUCTURE BASED DESIGN AND OPTIMIZATION OF THIOPHENE CARBOXAMIDE UREAS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2011-03-22
Release date:2012-01-25
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
2YDK
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DISCOVERY OF CHECKPOINT KINASE INHIBITOR AZD7762 BY STRUCTURE BASED DESIGN AND OPTIMIZATION OF THIOPHENE CARBOXAMIDE UREAS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, GLYCEROL, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2011-03-22
Release date:2012-04-04
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
3PZE
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JNK1 IN COMPLEX WITH INHIBITOR
Descriptor:Mitogen-activated protein kinase 8, SULFATE ION, 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
Authors:Xue, Y.
Deposit date:2010-12-14
Release date:2011-12-14
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
2X8D
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SULFATE ION
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2010-03-08
Release date:2010-08-11
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
2X8E
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SULFATE ION
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2010-03-09
Release date:2010-08-11
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
2X8I
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, SULFATE ION, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Otterbein, L., Vallentine, A., White, A.
Deposit date:2010-03-09
Release date:2010-08-11
Last modified:2019-07-24
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
5E1E
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HUMAN JAK1 KINASE IN COMPLEX WITH COMPOUND 30 AT 2.30 ANGSTROMS RESOLUTION
Descriptor:Tyrosine-protein kinase JAK1, DI(HYDROXYETHYL)ETHER, 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine
Authors:Ferguson, A.D.
Deposit date:2015-09-29
Release date:2015-11-25
Last modified:2015-12-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Identification of azabenzimidazoles as potent JAK1 selective inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
6FC8
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CHK1 KINASE IN COMPLEX WITH COMPOUND 13
Descriptor:Serine/threonine-protein kinase Chk1, SULFATE ION, 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
Authors:Read, J.A., Breed, J.
Deposit date:2017-12-20
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
6FCF
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CHK1 KINASE IN COMPLEX WITH COMPOUND 44
Descriptor:Serine/threonine-protein kinase Chk1, 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION
Authors:Read, J.A., Breed, J.
Deposit date:2017-12-20
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
6FCK
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CHK1 KINASE IN COMPLEX WITH COMPOUND 13
Descriptor:Serine/threonine-protein kinase Chk1, 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION
Authors:Read, J.A., Breed, J.
Deposit date:2017-12-20
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
4GS6
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IRREVERSIBLE INHIBITION OF TAK1 KINASE BY 5Z-7-OXOZEAENOL
Descriptor:Tak1-Tab1 fusion protein, 1,2-ETHANEDIOL, (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
Authors:Larsen, N.A., Ferguson, A.D., Wu, J.
Deposit date:2012-08-27
Release date:2013-01-23
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mechanism and In Vitro Pharmacology of TAK1 Inhibition by (5Z)-7-Oxozeaenol.
Acs Chem.Biol., 8, 2013