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5CYI
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BU of 5cyi by Molmil
CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300)
Descriptor: 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2
Authors:Anscombe, E, Meschini, E, Vidal, R.M, Martin, M.P, Staunton, D, Geitmann, M, Danielson, U.H, Stanley, W.A, Wang, L.Z, Reuillon, T, Golding, B.T, Cano, C, Newell, D.R, Noble, M.E.M, Wedge, S.R, Endicott, J.A, Griffin, R.J.
Deposit date:2015-07-30
Release date:2015-09-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification and Characterization of an Irreversible Inhibitor of CDK2.
Chem.Biol., 22, 2015
4CFV
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BU of 4cfv by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ...
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFM
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BU of 4cfm by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-18
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFU
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BU of 4cfu by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ...
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFN
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BU of 4cfn by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ...
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2013-12-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFW
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BU of 4cfw by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2013-12-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFX
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BU of 4cfx by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
5LQF
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BU of 5lqf by Molmil
CDK1/CyclinB1/CKS2 in complex with NU6102
Descriptor: Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ...
Authors:Coxon, C.R, Anscombe, E, Harnor, S.J, Martin, M.P, Carbain, B.J, Hardcastle, I.R, Harlow, L.K, Korolchuk, S, Matheson, C.J, Noble, M.E, Newell, D.R, Turner, D.M, Sivaprakasam, M, Wang, L.Z, Wong, C, Golding, B.T, Griffin, R.J, Endicott, J.A, Cano, C.
Deposit date:2016-08-17
Release date:2017-01-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.
J. Med. Chem., 60, 2017
5NEV
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BU of 5nev by Molmil
CDK2/Cyclin A in complex with compound 73
Descriptor: 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide, Cyclin-A2, Cyclin-dependent kinase 2
Authors:Coxon, C.R, Anscombe, E, Harnor, S.J, Martin, M.P, Carbain, B, Hardcastle, I.R, Harlow, L.K, Korolchuk, S, Matheson, C.J, Noble, M.E.M, Newell, D.R, Turner, D, Sivaprakasam, M, Wang, L.Z, Wong, C, Golding, B.T, Griffin, R.J, Cano, G.
Deposit date:2017-03-12
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.
J. Med. Chem., 60, 2017
1EFY
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BU of 1efy by Molmil
CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR
Descriptor: 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE, POLY (ADP-RIBOSE) POLYMERASE
Authors:White, A.W, Almassy, R, Calvert, A.H, Curtin, N.J, Griffin, R.J, Hostomsky, Z, Maegley, K, Newell, D.R, Srinivasan, S, Golding, B.T.
Deposit date:2000-02-10
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase.
J.Med.Chem., 43, 2000
1H0V
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BU of 1h0v by Molmil
Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[(R)-pyrrolidino-5'-yl]methoxypurine
Descriptor: 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE, CELL DIVISION PROTEIN KINASE 2
Authors:Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J.
Deposit date:2002-06-27
Release date:2003-06-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
1H0W
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BU of 1h0w by Molmil
Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[cyclohex-3-enyl]methoxypurine
Descriptor: 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE, CELL DIVISION PROTEIN KINASE 2
Authors:Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J.
Deposit date:2002-06-27
Release date:2003-06-27
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
5O7I
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BU of 5o7i by Molmil
ERK5 in complex with a pyrrole inhibitor
Descriptor: 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 7
Authors:Tucker, J.A, Heptinstall, A, Myers, S.
Deposit date:2017-06-08
Release date:2018-06-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Eur.J.Med.Chem., 178, 2019
2G9X
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BU of 2g9x by Molmil
Structure of Thr 160 phosphorylated CDK2/cyclin A in complex with the inhibitor NU6271
Descriptor: 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL, Cell division protein kinase 2, Cyclin-A2
Authors:Echalier, A, Endicott, J.A, Noble, M.E.
Deposit date:2006-03-07
Release date:2006-05-23
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Searching for Cyclin-Dependent Kinase Inhibitors Using a New Variant of the Cope Elimination.
J.Am.Chem.Soc., 128, 2006
1W8C
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BU of 1w8c by Molmil
CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2
Descriptor: 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE, CELL DIVISION PROTEIN KINASE 2
Authors:Pratt, D.J, Endicott, J.A, Noble, M.E.M.
Deposit date:2004-09-20
Release date:2006-08-30
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
7BJ6
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BU of 7bj6 by Molmil
Inhibitor of MDM2-p53 Interaction
Descriptor: (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
Authors:Williams, P.A.
Deposit date:2021-01-14
Release date:2021-04-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7BJ0
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BU of 7bj0 by Molmil
Inhibitor of MDM2-p53 Interaction
Descriptor: (3~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one, E3 ubiquitin-protein ligase Mdm2
Authors:Williams, P.A.
Deposit date:2021-01-13
Release date:2021-04-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7BIR
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BU of 7bir by Molmil
Inhibitor of MDM2-p53 Interaction
Descriptor: 1-[[(1~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-1-(4-chlorophenyl)-7-fluoranyl-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Williams, P.A.
Deposit date:2021-01-13
Release date:2021-04-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7BMG
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BU of 7bmg by Molmil
Inhibitor of MDM2-p53 Interaction
Descriptor: (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase Mdm2
Authors:Williams, P.A.
Deposit date:2021-01-20
Release date:2021-04-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7BIT
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BU of 7bit by Molmil
Inhibitor of MDM2-p53 Interaction
Descriptor: (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Williams, P.A.
Deposit date:2021-01-13
Release date:2021-04-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7BIV
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BU of 7biv by Molmil
Inhibitor of MDM2-p53 Interaction
Descriptor: 1,2-ETHANEDIOL, 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile, DIMETHYL SULFOXIDE, ...
Authors:Williams, P.A.
Deposit date:2021-01-13
Release date:2021-04-07
Last modified:2021-04-21
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7PUS
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BU of 7pus by Molmil
ERK5 in complex with Pyrrole Carboxamide scaffold
Descriptor: 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide, Mitogen-activated protein kinase 7
Authors:Tucker, J.A, Martin, M.P, Endicott, J.A, Noble, M.E.N.
Deposit date:2021-09-30
Release date:2022-05-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Parallel Optimization of Potency and Pharmacokinetics Leading to the Discovery of a Pyrrole Carboxamide ERK5 Kinase Domain Inhibitor.
J.Med.Chem., 65, 2022
6SGK
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BU of 6sgk by Molmil
Nek2 kinase bound to inhibitor 102
Descriptor: 2-phenylazanyl-9~{H}-purine-6-carbonitrile, Serine/threonine-protein kinase Nek2
Authors:Richards, M.W, Mas-Droux, C.P, Bayliss, R.
Deposit date:2019-08-05
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
6SGD
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BU of 6sgd by Molmil
Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24
Descriptor: 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SODIUM ION, ...
Authors:Richards, M.W, Mas-Droux, C.P, Bayliss, R.
Deposit date:2019-08-04
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020
6SGH
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BU of 6sgh by Molmil
Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 66
Descriptor: 2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide, Serine/threonine-protein kinase Nek2
Authors:Richards, M.W, Mas-Droux, C.P, Bayliss, R.
Deposit date:2019-08-04
Release date:2020-06-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase.
Rsc Med Chem, 11, 2020

 

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