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PDB: 60 results

1N3I
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Crystal Structure of Mycobacterium tuberculosis PNP with transition state analog DADMe-ImmH
Descriptor: 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, PHOSPHATE ION, Purine Nucleoside Phosphorylase
Authors:Lewandowicz, A, Shi, W, Evans, G.B, Tyler, P.C, Furneaux, R.H, Basso, L.A, Santos, D.S, Almo, S.C, Schramm, V.L.
Deposit date:2002-10-28
Release date:2003-09-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Over-The-Barrier Transition State Analogues Provide New Chemistries for Inhibitor Design: The Case of Purine Nucleoside Phosphorylase
BIOCHEMISTRY, 42, 2003
2IC4
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Solution structure of the His402 allotype of the Factor H SCR6-SCR7-SCR8 fragment
Descriptor: Complement factor H
Authors:Fernando, A.N, Furtado, P.B, Gilbert, H.E, Clark, S.J, Day, A.J, Sim, R.B, Perkins, S.J.
Deposit date:2006-09-12
Release date:2007-04-10
Last modified:2024-02-21
Method:SOLUTION SCATTERING
Cite:Associative and Structural Properties of the Region of Complement Factor H Encompassing the Tyr402His Disease-related Polymorphism and its Interactions with Heparin.
J.Mol.Biol., 368, 2007
5HWA
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Crystal Structure of MH-K1 chitosanase in substrate-bound form
Descriptor: 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose, ACETIC ACID, CACODYLATE ION, ...
Authors:Suzuki, M, Saito, A, Ando, A, Miki, K, Saito, J.
Deposit date:2016-01-29
Release date:2017-02-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal structure of the GH-46 subclass III chitosanase from Bacillus circulans MH-K1 in complex with chitotetraose
Biomed.Biochim.Acta, 1868, 2024
8YTD
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Crystal Structure of TrkA D5 domain in complex with two different macrocyclic peptides
Descriptor: 1,2-ETHANEDIOL, High affinity nerve growth factor receptor, Macrocyclic Peptide
Authors:Yamada, T, Mihara, K, Ueda, T, Yamauchi, D, Shimizu, M, Ando, A, Mayumi, K, Nakata, Z, Mikamiyama, H.
Deposit date:2024-03-25
Release date:2024-07-10
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery and Hit to Lead Optimization of Macrocyclic Peptides as Novel Tropomyosin Receptor Kinase A Antagonists.
J.Med.Chem., 2024
8YTE
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Crystal Structure of TrkA D5 domain in complex with macrocyclic peptide
Descriptor: 1,2-ETHANEDIOL, AMINOMETHYLAMIDE, High affinity nerve growth factor receptor, ...
Authors:Yamada, T, Mihara, K, Ueda, T, Yamauchi, D, Shimizu, M, Ando, A, Mayumi, K, Nakata, Z, Mikamiyama, H.
Deposit date:2024-03-25
Release date:2024-07-10
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery and Hit to Lead Optimization of Macrocyclic Peptides as Novel Tropomyosin Receptor Kinase A Antagonists.
J.Med.Chem., 2024
1QGI
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CHITOSANASE FROM BACILLUS CIRCULANS
Descriptor: 2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-amino-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (CHITOSANASE), SULFATE ION
Authors:Saito, J, Kita, A, Higuchi, Y, Nagata, Y, Ando, A, Miki, K.
Deposit date:1999-04-28
Release date:1999-10-25
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structure of chitosanase from Bacillus circulans MH-K1 at 1.6-A resolution and its substrate recognition mechanism.
J.Biol.Chem., 274, 1999
2D05
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Chitosanase From Bacillus circulans mutant K218P
Descriptor: Chitosanase, SULFATE ION
Authors:Fukamizo, T, Amano, S, Yamaguchi, K, Yoshikawa, T, Katsumi, T, Saito, J, Suzuki, M, Miki, K, Nagata, Y, Ando, A.
Deposit date:2005-07-25
Release date:2005-12-06
Last modified:2021-11-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Bacillus circulans MH-K1 Chitosanase: Amino Acid Residues Responsible for Substrate Binding
J.Biochem.(Tokyo), 138, 2005
6DDY
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Crystal structure of the double mutant (D52N/K359Q) of NT5C2-537X in the active state, Northeast Structural Genomics Target
Descriptor: Cytosolic purine 5'-nucleotidase, GLYCEROL, PHOSPHATE ION
Authors:Forouhar, F, Dieck, C.L, Tzoneva, G, Carpenter, Z, Ambesi-Impiombato, A, Sanchez-Martin, M, Kirschner-Schwabe, R, Lew, S, Seetharaman, J, Ferrando, A.A, Tong, L, Northeast Structural Genomics Consortium (NESG)
Deposit date:2018-05-10
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.803 Å)
Cite:Structure and Mechanisms of NT5C2 Mutations Driving Thiopurine Resistance in Relapsed Lymphoblastic Leukemia.
Cancer Cell, 34, 2018
6DDX
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Crystal structure of the double mutant (D52N/L375F) of NT5C2-537X in the active state, Northeast Structural Genomics Target
Descriptor: Cytosolic purine 5'-nucleotidase, PHOSPHATE ION
Authors:Forouhar, F, Dieck, C.L, Tzoneva, G, Carpenter, Z, Ambesi-Impiombato, A, Sanchez-Martin, M, Kirschner-Schwabe, R, Lew, S, Seetharaman, J, Ferrando, A.A, Tong, L, Northeast Structural Genomics Consortium (NESG)
Deposit date:2018-05-10
Release date:2018-07-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.901 Å)
Cite:Structure and Mechanisms of NT5C2 Mutations Driving Thiopurine Resistance in Relapsed Lymphoblastic Leukemia.
Cancer Cell, 34, 2018
7MRJ
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Crystal structure of a novel ubiquitin-like TINCR
Descriptor: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
Authors:Forouhar, F, Morgado-Palacin, L, Brown, J.A, Martinez, T, Pedrero, J.M.G, Reglero, C, Chaudhry, I, Vaughan, J, Rodriguez-Perales, S, Allonca, E, Granda-Diaz, R, Quinn, S.A, Fernandez, A.F, Fraga, M.F, Kim, A.L, Santos-Juanes, J, Owens, D.M, Rodrigo, J.P, Saghatelian, A, Ferrando, A.A.
Deposit date:2021-05-07
Release date:2022-03-16
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:The TINCR ubiquitin-like microprotein is a tumor suppressor in squamous cell carcinoma.
Nat Commun, 14, 2023
5NN9
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REFINED ATOMIC STRUCTURES OF N9 SUBTYPE INFLUENZA VIRUS NEURAMINIDASE AND ESCAPE MUTANTS
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE N9, ...
Authors:Tulip, W.R, Varghese, J.N, Baker, A.T, Vandonkelaar, A, Laver, W.G, Webster, R.G, Colman, P.M.
Deposit date:1991-03-28
Release date:1992-07-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Refined atomic structures of N9 subtype influenza virus neuraminidase and escape mutants.
J.Mol.Biol., 221, 1991
3NN9
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REFINED ATOMIC STRUCTURES OF N9 SUBTYPE INFLUENZA VIRUS NEURAMINIDASE AND ESCAPE MUTANTS
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE N9, ...
Authors:Tulip, W.R, Varghese, J.N, Baker, A.T, Vandonkelaar, A, Laver, W.G, Webster, R.G, Colman, P.M.
Deposit date:1991-03-28
Release date:1992-07-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Refined atomic structures of N9 subtype influenza virus neuraminidase and escape mutants.
J.Mol.Biol., 221, 1991
6NN9
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BU of 6nn9 by Molmil
REFINED ATOMIC STRUCTURES OF N9 SUBTYPE INFLUENZA VIRUS NEURAMINIDASE AND ESCAPE MUTANTS
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE N9, ...
Authors:Tulip, W.R, Varghese, J.N, Baker, A.T, Vandonkelaar, A, Laver, W.G, Webster, R.G, Colman, P.M.
Deposit date:1991-03-28
Release date:1992-07-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Refined atomic structures of N9 subtype influenza virus neuraminidase and escape mutants.
J.Mol.Biol., 221, 1991
1GND
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GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, ALPHA-ISOFORM
Descriptor: GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR
Authors:Schalk, I, Zeng, K, Wu, S.-K, Stura, E.A, Metteson, J, Huang, M, Tandon, A, Wilson, I.A, Balch, W.E.
Deposit date:1996-07-10
Release date:1997-02-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structure and mutational analysis of Rab GDP-dissociation inhibitor.
Nature, 381, 1996
4C4G
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
Descriptor: 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ...
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:2023-12-20
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
4Y25
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Bacterial polysaccharide outer membrane secretin
Descriptor: Poly-beta-1,6-N-acetyl-D-glucosamine export protein
Authors:Wang, Y, AndolePannuri, A, Ni, D, Zhou, H, Cao, X, Lu, X, Romeo, T, Huang, Y.
Deposit date:2015-02-09
Release date:2016-03-16
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.821 Å)
Cite:Structural Basis for Translocation of a Biofilm-supporting Exopolysaccharide across the Bacterial Outer Membrane
J.Biol.Chem., 291, 2016
4C4I
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Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
Descriptor: 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 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
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:2023-12-20
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:2023-12-20
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
1NW4
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Crystal Structure of Plasmodium falciparum Purine Nucleoside Phosphorylase in complex with ImmH and Sulfate
Descriptor: 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, ISOPROPYL ALCOHOL, SULFATE ION, ...
Authors:Shi, W, Ting, L.M, Kicska, G.A, Lewandowicz, A, Tyler, P.C, Evans, G.B, Furneaux, R.H, Kim, K, Almo, S.C, Schramm, V.L.
Deposit date:2003-02-05
Release date:2004-03-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Plasmodium falciparum Purine Nucleoside Phosphorylase: CRYSTAL STRUCTURES, IMMUCILLIN INHIBITORS, AND DUAL CATALYTIC FUNCTION.
J.Biol.Chem., 279, 2004
2YM7
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Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors
Descriptor: 1,2-ETHANEDIOL, 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile, SERINE/THREONINE-PROTEIN KINASE CHK1
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:2023-12-20
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
5F4N
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Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ...
Authors:Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A.
Deposit date:2015-12-03
Release date:2016-05-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
4NN9
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REFINED ATOMIC STRUCTURES OF N9 SUBTYPE INFLUENZA VIRUS NEURAMINIDASE AND ESCAPE MUTANTS
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE N9, ...
Authors:Tulip, W.R, Varghese, J.N, Baker, A.T, Vandonkelaar, A, Laver, W.G, Webster, R.G, Colman, P.M.
Deposit date:1991-03-28
Release date:1992-07-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Refined atomic structures of N9 subtype influenza virus neuraminidase and escape mutants.
J.Mol.Biol., 221, 1991
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: 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE
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
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: DIMETHYL SULFOXIDE, 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
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:2024-05-08
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
5EI2
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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}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
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:2024-05-08
Method:X-RAY DIFFRACTION (2.67 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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