Author results

2XM8
  • Download 2xm8
  • View 2xm8
Molmil generated image of 2xm8
CO-CRYSTAL STRUCTURE OF A SMALL MOLECULE INHIBITOR BOUND TO THE KINASE DOMAIN OF CHK2
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
Authors:Caldwell, J.J., Welsh, E.J., Matijssen, C., Anderson, V.E., Antoni, L., Boxall, K., Urban, F., Hayes, A., Raynaud, F.I., Rigoreau, L.J., Raynham, T., Aherne, G.W., Pearl, L.H., Oliver, A.W., Garrett, M.D., Collins, I.
Deposit date:2010-07-26
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
2XM9
  • Download 2xm9
  • View 2xm9
Molmil generated image of 2xm9
STRUCTURE OF A SMALL MOLECULE INHIBITOR WITH THE KINASE DOMAIN OF CHK2
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol, NITRATE ION
Authors:Caldwell, J.J., Welsh, E.J., Matijssen, C., Anderson, V.E., Antoni, L., Boxall, K., Urban, F., Hayes, A., Raynaud, F.I., Rigoreau, L.J., Raynham, T., Aherne, G.W., Pearl, L.H., Oliver, A.W., Garrett, M.D., Collins, I.
Deposit date:2010-07-26
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
4FA3
  • Download 4fa3
  • View 4fa3
Molmil generated image of 4fa3
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH (R)-1-(NAPHTHALEN-2-YLSULFONYL)PIPERIDINE-3-CARBOXYLIC ACID (86)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid, ...
Authors:Turnbull, A.P., Jamieson, S.M.F., Brooke, D.G., Heinrich, D., Atwell, G.J., Silva, S., Hamilton, E.J., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Flanagan, J.U., Denny, W.A.
Deposit date:2012-05-21
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
4FAL
  • Download 4fal
  • View 4fal
Molmil generated image of 4fal
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 3-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)SULFONYL)-N-METHYLBENZAMIDE (80)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, ...
Authors:Turnbull, A.P., Jamieson, S.M.F., Brooke, D.G., Heinrich, D., Atwell, G.J., Silva, S., Hamilton, E.J., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Flanagan, J.U., Denny, W.A.
Deposit date:2012-05-22
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
4FAM
  • Download 4fam
  • View 4fam
Molmil generated image of 4fam
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 3-((3,4-DIHYDROISOQUINOLIN-2(1H)-YL)SULFONYL)BENZOIC ACID (17)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid, ...
Authors:Turnbull, A.P., Jamieson, S.M.F., Brooke, D.G., Heinrich, D., Atwell, G.J., Silva, S., Hamilton, E.J., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Flanagan, J.U., Denny, W.A.
Deposit date:2012-05-22
Release date:2012-10-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
4H7C
  • Download 4h7c
  • View 4h7c
Molmil generated image of 4h7c
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH 1-{4-[(2-METHYL-1-PIPERIDINYL)SULFONYL]PHENYL}-2-PYRROLIDINONE
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
Authors:Turnbull, A.P., Heinrich, D., Jamieson, S.M.F., Flanagan, J.U., Silva, S., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Denny, W.A.
Deposit date:2012-09-20
Release date:2013-03-20
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3.
Eur.J.Med.Chem., 62C, 2013
4HMN
  • Download 4hmn
  • View 4hmn
Molmil generated image of 4hmn
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEX WITH (4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)(MORPHOLINO)METHANONE (24)
Descriptor:Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone, ...
Authors:Turnbull, A.P., Flanagan, J.U., Atwell, G.J., Heinrich, D.M., Jamieson, S.M.F., Brooke, D.G., Silva, S., Rigoreau, L.J.M., Trivier, E., Soudy, C., Samlal, S.S., Owen, P.J., Schroeder, E., Raynham, T., Denny, W.A.
Deposit date:2012-10-18
Release date:2013-11-13
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3).
Bioorg.Med.Chem., 22, 2014
5LIA
  • Download 5lia
  • View 5lia
Molmil generated image of 5lia
CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Turnbull, A.P., Shah, P., Cheasty, A., Raynham, T., Pang, L., Owen, P.
Deposit date:2016-07-14
Release date:2016-11-09
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Discovery of potent inhibitors of the lysophospholipase autotaxin.
Bioorg. Med. Chem. Lett., 26, 2016
2XBJ
  • Download 2xbj
  • View 2xbj
Molmil generated image of 2xbj
CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, ...
Authors:Anderson, V.E., Walton, M.I., Eve, P.D., Caldwell, J.J., Pearl, L.H., Oliver, A.W., Collins, I., Garrett, M.D.
Deposit date:2010-04-12
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011