7W48
 
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7W49
 | | Crystal structure of the gastric proton pump complexed with soraprazan | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Potassium-transporting ATPase alpha chain 1, ... | | Authors: | Abe, K, Tanaka, S. | | Deposit date: | 2021-11-26 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump.
J.Med.Chem., 65, 2022
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7W4A
 | | Cryo-EM structure of the gastric proton pump complexed with revaprazan | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | | Authors: | Abe, K, Tanaka, S, Morita, M, Yamagishi, T. | | Deposit date: | 2021-11-26 | | Release date: | 2022-03-02 | | Last modified: | 2022-07-20 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural Basis for Binding of Potassium-Competitive Acid Blockers to the Gastric Proton Pump.
J.Med.Chem., 65, 2022
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8RRQ
 | | Crystal structure of human SYK in complex with compound 24 | | Descriptor: | GLYCEROL, N-[(1S,2R)-2-azanylcyclohexyl]-5-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Canevari, G. | | Deposit date: | 2024-01-23 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors.
Eur.J.Med.Chem., 270, 2024
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8RRZ
 | | Crystal structure of SYK kinase in complex with compound 1 | | Descriptor: | GLYCEROL, N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide, Tyrosine-protein kinase SYK | | Authors: | Canevari, G. | | Deposit date: | 2024-01-24 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors.
Eur.J.Med.Chem., 270, 2024
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7Q6U
 | | Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6) | | Descriptor: | (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q9S
 | | Crystal structure of PDE6D KRas peptide complex with Compound-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine, DIMETHYL SULFOXIDE, ... | | Authors: | Yelland, T, Ismail, S. | | Deposit date: | 2021-11-14 | | Release date: | 2022-01-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling.
J.Med.Chem., 65, 2022
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7Q6T
 | | Crystal structure of the bromodomain of ATAD2 with AZ13824374 | | Descriptor: | (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q6W
 | | Crystal structure of the bromodomain of ATAD2 with triazolopyridazine (cpd 22) | | Descriptor: | (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q9Q
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7Q6V
 | | Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14) | | Descriptor: | (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Patel, S.J, Winter-Holt, J.J. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
J.Med.Chem., 65, 2022
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7Q9R
 | | Cocrystal structure of PDE6D bound to NRAS peptide | | Descriptor: | 1,2-ETHANEDIOL, FARNESYL, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ... | | Authors: | Yelland, T, Ismail, S. | | Deposit date: | 2021-11-14 | | Release date: | 2022-01-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling.
J.Med.Chem., 65, 2022
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7QF9
 | | Crystal structure of PDE6D bound to HRas peptide | | Descriptor: | 1,2-ETHANEDIOL, FARNESYL, HRas peptide, ... | | Authors: | Yelland, T, Ismail, I. | | Deposit date: | 2021-12-05 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling.
J.Med.Chem., 65, 2022
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7QUE
 | | The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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7QUF
 | | The STK17A (DRAK1) Kinase Domain Bound to CK156 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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7QJK
 | | Crystal structure of PDE6D in complex with Compound-2 | | Descriptor: | 1,2-ETHANEDIOL, N-(phenylmethyl)pyridin-2-amine, Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ... | | Authors: | Yelland, T, Ismail, S. | | Deposit date: | 2021-12-16 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Stabilization of the RAS:PDE6D Complex Is a Novel Strategy to Inhibit RAS Signaling.
J.Med.Chem., 65, 2022
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4XXS
 | | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Parris, K.D, Pandit, J. | | Deposit date: | 2015-01-30 | | Release date: | 2015-04-01 | | Last modified: | 2015-04-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
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6T28
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 19 (CS640) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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6T29
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 18 (CS587) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Sorrell, F, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-10-08 | | Release date: | 2019-11-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.484 Å) | | Cite: | Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 63, 2020
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5K4J
 | | Crystal Structure of CDK2 in complex with compound 22 | | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Cyclin-dependent kinase 2 | | Authors: | Yin, J, Wang, W. | | Deposit date: | 2016-05-20 | | Release date: | 2016-07-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development.
J.Med.Chem., 59, 2016
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7Q7U
 | | Crystal structure of human BCL6 BTB domain in complex with compound 9a | | Descriptor: | 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7Q7T
 | | Crystal structure of human BCL6 BTB domain in complex with compound 7 | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2S)-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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7Q7R
 | | Crystal structure of human BCL6 BTB domain in complex with compound 1 | | Descriptor: | 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, CHLORIDE ION | | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2021-11-09 | | Release date: | 2022-06-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors.
J.Med.Chem., 65, 2022
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6T5B
 | | KRasG12C ligand complex | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-15 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6T5V
 | | KRasG12C ligand complex | | Descriptor: | 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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