6FAG
 
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-(2-methoxyphenyl)urea inhibitor | | Descriptor: | 1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea, Carbonic anhydrase 1, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2017-12-15 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
J.Med.Chem., 61, 2018
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5FVU
 | | Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl) pyridin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2016-02-10 | | Release date: | 2016-04-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.224 Å) | | Cite: | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker.
J.Med.Chem., 59, 2016
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6LOX
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
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5FUM
 | | Mus musculus acetylcholinesterase in complex with AL200 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Knutsson, S, Engdahl, C, Ekstrom, F, Linusson, A. | | Deposit date: | 2016-01-28 | | Release date: | 2016-09-21 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Selective Inhibitors Targeting Acetylcholinesterase 1 from Disease-Transmitting Mosquitoes.
J.Med.Chem., 17, 2016
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7T0C
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2e | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T0D
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2k | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.906 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T0B
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2g | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.026 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T0E
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2b | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.223 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T0A
 | | Cryptococcus neoformans protein farnesyltransferase co-crystallized with FPP and inhibitor 2f | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.099 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T09
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2d | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 1,2-ETHANEDIOL, 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7T08
 | | Cryptococcus neoformans protein farnesyltransferase in complex with FPP and inhibitor 2q | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 1,2-ETHANEDIOL, 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile, ... | | Authors: | Wang, Y, Shi, Y, Beese, L.S. | | Deposit date: | 2021-11-29 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyltransferase.
J.Med.Chem., 65, 2022
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7TD9
 | | G-059 bound to the SMARCA4 (BRG1) Bromodomain | | Descriptor: | 4-phenyl-5H-pyridazino[4,3-b]indol-3-amine, Isoform 4 of Transcription activator BRG1 | | Authors: | Tang, Y, Poy, F, Taylor, A.M, Cochran, A.G, Bellon, S.F. | | Deposit date: | 2021-12-30 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | GNE-064: A Potent, Selective, and Orally Bioavailable Chemical Probe for the Bromodomains of SMARCA2 and SMARCA4 and the Fifth Bromodomain of PBRM1.
J.Med.Chem., 65, 2022
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4L2X
 | | Crystal structure of human FPPS in complex with magnesium, CL02134, and inorganic pyrophosphate | | Descriptor: | ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid), Farnesyl pyrophosphate synthase, MAGNESIUM ION, ... | | Authors: | Park, J, Leung, C.-Y, Tsantrizos, Y.S, Berghuis, A.M. | | Deposit date: | 2013-06-04 | | Release date: | 2014-01-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Thienopyrimidine Bisphosphonate (ThPBP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase: Optimization and Characterization of the Mode of Inhibition.
J.Med.Chem., 56, 2013
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6F56
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7T2L
 | | Crystal Structure of TEAD2 in a covalent complex with TED-662 | | Descriptor: | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4 | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O. | | Deposit date: | 2021-12-05 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
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7T2K
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7T2J
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7T2M
 | | Crystal Structure of TEAD2 in a covalent complex with TED-664 | | Descriptor: | (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile, Transcriptional enhancer factor TEF-4 | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S.O. | | Deposit date: | 2021-12-05 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Small-Molecule Cyanamide Pan-TEAD·YAP1 Covalent Antagonists.
J.Med.Chem., 66, 2023
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5FP9
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5FPA
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5ETB
 | | Crystal structure of the human BRPF1 bromodomain in complex with SEED13 | | Descriptor: | 1-(7-methyl-1~{H}-indol-3-yl)ethanone, NITRATE ION, Peregrin | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2015-11-17 | | Release date: | 2016-05-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions.
J.Med.Chem., 59, 2016
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2OW3
 | | Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane inhibitor | | Descriptor: | BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE, Glycogen synthase kinase-3 beta | | Authors: | Zhang, H.C, Bonaga, L.V, Ye, H, Derian, C.K, Damiano, B.P, Maryanoff, B.E. | | Deposit date: | 2007-02-15 | | Release date: | 2008-02-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel bis(indolyl)maleimide pyridinophanes that are potent, selective inhibitors of glycogen synthase kinase-3.
Bioorg.Med.Chem.Lett., 17, 2007
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7SEL
 | | E. coli MsbA in complex with LPS and inhibitor G7090 (compound 3) | | Descriptor: | (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid, (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid, ATP-dependent lipid A-core flippase | | Authors: | Payandeh, J, Koth, C.M, Verma, V.A. | | Deposit date: | 2021-09-30 | | Release date: | 2022-03-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.978 Å) | | Cite: | Discovery of Inhibitors of the Lipopolysaccharide Transporter MsbA: From a Screening Hit to Potent Wild-Type Gram-Negative Activity.
J.Med.Chem., 65, 2022
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5FP4
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5EDP
 | | EGFR kinase (T790M/L858R) apo | | Descriptor: | Epidermal growth factor receptor | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2015-10-21 | | Release date: | 2015-12-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 26, 2016
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