6NVL
 
 | | FGFR1 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide | | Descriptor: | Fibroblast growth factor receptor 1, N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide, SULFATE ION | | Authors: | Lin, X, Smaill, J.B, Squire, C.J. | | Deposit date: | 2019-02-05 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity for the Hinge Cysteine of FGFR4.
Acs Med.Chem.Lett., 10, 2019
|
|
6B4C
 | | Structure of Viperin from Trichoderma virens | | Descriptor: | CITRATE ANION, SULFATE ION, Viperin | | Authors: | Huang, R.H, Selvadurai, K. | | Deposit date: | 2017-09-26 | | Release date: | 2018-07-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.795 Å) | | Cite: | Reconstitution and substrate specificity for isopentenyl pyrophosphate of the antiviral radical SAM enzyme viperin.
J.Biol.Chem., 293, 2018
|
|
7UZN
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | | Descriptor: | 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | | Authors: | Sheriff, S. | | Deposit date: | 2022-05-09 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.685 Å) | | Cite: | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Acs Med.Chem.Lett., 13, 2022
|
|
7WVR
 | |
6D3Z
 | | Protease SFTI complex | | Descriptor: | Plasminogen, Trypsin inhibitor 1 | | Authors: | Law, R.H.P, Wu, G. | | Deposit date: | 2018-04-17 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma.
J. Med. Chem., 62, 2019
|
|
6DKB
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b. | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
|
|
6DKI
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19. | | Descriptor: | 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
|
|
6DKG
 | | Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b. | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, High affinity nerve growth factor receptor | | Authors: | Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N. | | Deposit date: | 2018-05-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
|
|
6DKW
 | |
3UHM
 | |
6KRO
 | | Tankyrase-2 in complex with RK-582 | | Descriptor: | 6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Tsumura, T, Okue, M, Shirouzu, M, Seimiya, H, Umehara, T. | | Deposit date: | 2019-08-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer.
J.Med.Chem., 63, 2020
|
|
7KCF
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, GLYCEROL, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
|
|
7KDB
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
|
|
7KDA
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34 | | Descriptor: | 2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-08 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
|
|
7KCC
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270 | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
|
|
7KCE
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2 | | Descriptor: | 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one, CHLORIDE ION, S-ADENOSYLMETHIONINE, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-10-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
J.Med.Chem., 64, 2021
|
|
6KZE
 | | The crystal structue of PDE10A complexed with 4d | | Descriptor: | 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, Y, Zhang, S, Zhou, Q, Huang, Y.-Y, Guo, L, Luo, H.-B. | | Deposit date: | 2019-09-24 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.50003481 Å) | | Cite: | Novel Potent and Highly Selective Benzoimidazole-based Phosphodiesterase 10 Inhibitors with Improved Solubility and Pharmacokinetic Properties for the Treatment of Pulmonary Arterial Hypertension
To Be Published
|
|
8TU3
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 | | Descriptor: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
|
|
8TU4
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 | | Descriptor: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
|
|
8TU5
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | | Descriptor: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
|
|
3ZXZ
 | | X-ray Structure of PF-04217903 bound to the kinase domain of c-Met | | Descriptor: | 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL, HEPATOCYTE GROWTH FACTOR RECEPTOR | | Authors: | McTigue, M, Grodsky, N, Ryan, K, Cui, J.J. | | Deposit date: | 2011-08-16 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
|
|
7JXZ
 | | Structure of HbA with compound (S)-4 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
|
|
6MH4
 | |
8X6R
 | | KRasG12C in complex with inhibitor | | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2023-11-21 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
|
|
5DH5
 | | PDE10 complexed with N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-(2-pyridyl)cyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine | | Descriptor: | MAGNESIUM ION, N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine, ZINC ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-08-29 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
