8CK4
 
 | | STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (4S)-1-(3,5-difluorophenyl)-5,5-difluoro-3-methanesulfonyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol | | Descriptor: | (4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-6,7-dihydro-4~{H}-2-benzothiophen-4-ol, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | Authors: | Musil, D. | | Deposit date: | 2023-02-14 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors.
J.Med.Chem., 66, 2023
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8BZP
 | | JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | | Deposit date: | 2022-12-15 | | Release date: | 2023-08-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery.
J.Med.Chem., 66, 2023
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8CIJ
 | | CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | | Descriptor: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Musil, D, Toure, M. | | Deposit date: | 2023-02-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.821 Å) | | Cite: | Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Bioorg.Med.Chem., 92, 2023
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8CDW
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8CC6
 | | Mouse serotonin 5-HT3A receptor in complex with PZ-1922 | | Descriptor: | 1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lopez-Sanchez, U, Nury, H. | | Deposit date: | 2023-01-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Superiority of the Triple-Acting 5-HT 6 R/5-HT 3 R Antagonist and MAO-B Reversible Inhibitor PZ-1922 over 5-HT 6 R Antagonist Intepirdine in Alleviation of Cognitive Deficits in Rats.
J.Med.Chem., 66, 2023
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8CJ7
 | | HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor | | Descriptor: | 6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide, Histone deacetylase 6, IODIDE ION, ... | | Authors: | Sandmark, J, Ek, M, Ripa, L. | | Deposit date: | 2023-02-12 | | Release date: | 2023-10-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Selective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism.
J.Med.Chem., 66, 2023
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8CQK
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
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8CC7
 | | Mouse serotonin 5-HT3A receptor in complex with PZ-1939 | | Descriptor: | 1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lopez-Sanchez, U, Nury, H. | | Deposit date: | 2023-01-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Superiority of the Triple-Acting 5-HT 6 R/5-HT 3 R Antagonist and MAO-B Reversible Inhibitor PZ-1922 over 5-HT 6 R Antagonist Intepirdine in Alleviation of Cognitive Deficits in Rats.
J.Med.Chem., 66, 2023
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8CQL
 | | pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
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8CQE
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | | Deposit date: | 2023-03-06 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers.
J.Med.Chem., 66, 2023
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4X6M
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4X6N
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4X6O
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4X6P
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1JLQ
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH 739W94 | | Descriptor: | 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE, HIV-1 RT, A-CHAIN, ... | | Authors: | Ren, J, Stuart, D.I, Stammers, D.K. | | Deposit date: | 2001-07-16 | | Release date: | 2001-08-22 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1.
J.Med.Chem., 44, 2001
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1Z6J
 | | Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor | | Descriptor: | 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE, CALCIUM ION, Coagulation factor VII, ... | | Authors: | Schweitzer, B.A, Neumann, W.L, Rahman, H.K, Kusturin, C.L, Sample, K.R, Poda, G.I, Kurumbail, R.G, Stevens, A.M, Stegeman, R.A, Stallings, W.C. | | Deposit date: | 2005-03-22 | | Release date: | 2005-05-03 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15, 2005
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5JAN
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5JAT
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5J71
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35 | | Descriptor: | 4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2016-04-05 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
J. Med. Chem., 60, 2017
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5J8Z
 | | Human carbonic anhydrase II in complex with ligand | | Descriptor: | (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, Carbonic anhydrase 2, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2016-04-08 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.
Bioorg.Med.Chem., 24, 2016
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5J9F
 | | Human GAR transformylase in complex with GAR and (4-{[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzoyl)-L-glutamic acid (AGF183) | | Descriptor: | GLYCINAMIDE RIBONUCLEOTIDE, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | Authors: | Wong, J, Deis, S.M, Dann III, C.E. | | Deposit date: | 2016-04-09 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
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5J9L
 | | Crystal structure of CPT1691 bound to TAK1-TAB1 | | Descriptor: | Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | | Authors: | Gurbani, D, Westover, K.D. | | Deposit date: | 2016-04-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7515 Å) | | Cite: | Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
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5JAR
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5JBQ
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5JDC
 | | Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin) | | Descriptor: | (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, ACETATE ION, GLYCEROL, ... | | Authors: | Mangani, S, Pozzi, C, Di Pisa, F, Landi, G, Dello Iacono, L. | | Deposit date: | 2016-04-16 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs.
J.Med.Chem., 59, 2016
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