9EPZ
 
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3337 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-03-20 | | Release date: | 2024-05-01 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
|
|
9EQ1
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGJM24 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Kraemer, A, Greco, F, Moeckel, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-03-20 | | Release date: | 2024-05-01 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
|
|
9EQ0
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGJG12 | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide | | Authors: | Kraemer, A, Greco, F, Gerninghaus, J, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-03-20 | | Release date: | 2024-05-01 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
|
|
9EPV
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC333 | | Descriptor: | 1,2-ETHANEDIOL, 5-[[2-[(3-chloranyl-4-phenyl-phenyl)methylamino]-7-azaspiro[3.5]nonan-7-yl]sulfonyl]-1,3-dimethyl-benzimidazol-2-one, Casein kinase II subunit alpha, ... | | Authors: | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-03-20 | | Release date: | 2024-05-01 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
|
|
9EPY
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric ligand FGC3330 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-03-20 | | Release date: | 2024-05-01 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
|
|
5EXN
 | | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | Authors: | Sheriff, S. | | Deposit date: | 2015-11-23 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
|
|
4X6P
 | |
1OIR
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1OIQ
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL]ACETAMIDE | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1OIT
 | | Imidazopyridines: a potent and selective class of Cyclin-dependent Kinase inhibitors identified through Structure-based hybridisation | | Descriptor: | 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Byth, K.F, Culshaw, J.D, Ellston, R.P.A, Green, S, Minshull, C.A, Norman, R.A, Pauptit, R.A, Thomas, A.P, Jewsbury, P.J. | | Deposit date: | 2003-06-24 | | Release date: | 2003-09-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Imidazo[1,2-A]Pyridines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors Identified Through Structure-Based Hybridisation
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1H08
 | | CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2, ... | | Authors: | Breault, G.A, Ellston, R.P.A, Green, S, James, S.R, Jewsbury, P.J, Midgley, C.J, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-11 | | Release date: | 2003-07-11 | | Last modified: | 2011-10-12 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1H01
 | | CDK2 in complex with a disubstituted 2, 4-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CYCLIN-DEPENDENT KINASE 2, ... | | Authors: | Breault, G.A, Ellston, R.P.A, Green, S, James, S.R, Jewsbury, P.J, Midgley, C.J, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-10 | | Release date: | 2003-07-11 | | Last modified: | 2011-10-19 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1H07
 | | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)ACETONITRILE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-11 | | Release date: | 2003-07-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1H00
 | | CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor | | Descriptor: | (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Beattie, J.F, Breault, G.A, Ellston, R.P.A, Green, S, Jewsbury, P.J, Midgley, C.J, Naven, R.T, Minshull, C.A, Pauptit, R.A, Tucker, J.A, Pease, J.E. | | Deposit date: | 2002-06-10 | | Release date: | 2003-07-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Cyclin-Dependent Kinase 4 Inhibitors as a Treatment for Cancer. Part 1: Identification and Optimisation of Substituted 4,6-Bis Anilino Pyrimidines
Bioorg.Med.Chem.Lett., 13, 2003
|
|
1ONY
 | | Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17 | | Descriptor: | 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | | Deposit date: | 2003-03-02 | | Release date: | 2003-05-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
|
|
1ONZ
 | | Oxalyl-aryl-Amino Benzoic acid Inhibitors of PTP1B, compound 8b | | Descriptor: | 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Liu, G, Szczepankiewicz, B.G, Pei, Z, Janowich, D.A, Xin, Z, Hadjuk, P.J, Abad-Zapatero, C, Liang, H, Hutchins, C.W, Fesik, S.W, Ballaron, S.J, Stashko, M.A, Lubben, T, Mika, A.K, Zinker, B.A, Trevillyan, J.M, Jirousek, M.R. | | Deposit date: | 2003-03-02 | | Release date: | 2003-05-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic
Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
J.Med.Chem., 46, 2003
|
|
1Q1M
 | | A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors | | Descriptor: | 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Liu, G, Xin, Z, Pei, Z, Hajduk, P.J, Abad-Zapatero, C, Hutchins, C.W, Zhao, H, Lubben, T.H, Ballaron, S.J, Haasch, D.L, Kaszubska, W, Rondinone, C.M, Trevillyan, J.M, Jirousek, M.R. | | Deposit date: | 2003-07-22 | | Release date: | 2003-09-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor.
J.Med.Chem., 46, 2003
|
|
5EXL
 | |
5EXM
 | |
4X6M
 | |
4X6N
 | |
4X6O
 | |
1PYN
 | | DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE | | Descriptor: | 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Zhonghua, P, Lubben, T, Trevillyan, J.M, Stashko, M, Ballaron, S.J, Liang, H. | | Deposit date: | 2003-07-09 | | Release date: | 2003-09-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem.Lett., 13, 2003
|
|
5E2O
 | |
5E2P
 | |
