7XNE
 
 | | Crystal structure of CBP bromodomain liganded with Y08284 | | Descriptor: | CREB-binding protein, GLYCEROL, N-[3-(1-cyclopropylpyrazol-4-yl)-2-fluoranyl-5-[(1S)-1-oxidanylethyl]phenyl]-3-ethanoyl-7-methoxy-indolizine-1-carboxamide | | Authors: | Xiang, Q, Wang, C, Wu, T, Zhang, C, Hu, Q, Luo, G, Hu, J, Zhuang, X, Zou, L, Shen, H, Wu, X, Zhang, Y, Kong, X, Xu, Y. | | Deposit date: | 2022-04-28 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of 1-(Indolizin-3-yl)ethan-1-ones as CBP Bromodomain Inhibitors for the Treatment of Prostate Cancer.
J.Med.Chem., 65, 2022
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7XM5
 | | Keap1 Kelch domain (residues 322-609) in complex with 6i | | Descriptor: | Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide | | Authors: | Xu, K. | | Deposit date: | 2022-04-24 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
J.Med.Chem., 65, 2022
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7XM3
 | | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6k | | Descriptor: | Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide | | Authors: | Xu, K. | | Deposit date: | 2022-04-24 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
J.Med.Chem., 65, 2022
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7XM4
 | | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6e | | Descriptor: | Kelch-like ECH-associated protein 1, N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide | | Authors: | Xu, K. | | Deposit date: | 2022-04-24 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
J.Med.Chem., 65, 2022
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7XM2
 | | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with NXPZ-2 | | Descriptor: | 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide, Kelch-like ECH-associated protein 1 | | Authors: | Xu, K. | | Deposit date: | 2022-04-24 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
J.Med.Chem., 65, 2022
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3K7K
 | | Crystal structure of the complex between Carbonic Anhydrase II and anions | | Descriptor: | Carbonic anhydrase 2, MERCURY (II) ION, ZINC ION, ... | | Authors: | Temperini, C. | | Deposit date: | 2009-10-13 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Carbonic anhydrase inhibitors. X-ray crystal studies of the carbonic anhydrase II-trithiocarbonate adduct-An inhibitor mimicking the sulfonamide and urea binding to the enzyme
Bioorg.Med.Chem.Lett., 20, 2010
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7XC3
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7XC4
 | | Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M) in complex with Oxaprozin | | Descriptor: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid, Papain-like protease nsp3 | | Authors: | Li, J, Liu, Y, Gao, J, Ruan, K. | | Deposit date: | 2022-03-22 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Two Binding Sites of SARS-CoV-2 Macrodomain 3 Probed by Oxaprozin and Meclomen.
J.Med.Chem., 65, 2022
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7WXX
 | | Crystal structure of human MMP-7 in complex with inhibitor | | Descriptor: | CALCIUM ION, Matrilysin, Peptide Inhibitor, ... | | Authors: | Kamitani, M, Oka, Y, Tabuse, H. | | Deposit date: | 2022-02-15 | | Release date: | 2022-10-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Highly Potent and Selective Matrix Metalloproteinase-7 Inhibitors by Hybridizing the S1' Subsite Binder with Short Peptides.
J.Med.Chem., 65, 2022
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4A7Q
 | | Structure of human I113T SOD1 mutant complexed with 4-(4-methyl-1,4- diazepan-1-yl)quinazoline in the p21 space group. | | Descriptor: | 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE, COPPER (II) ION, SULFATE ION, ... | | Authors: | Wright, G.S.A, Kershaw, N.M, Antonyuk, S.V, Strange, R.W, ONeil, P.M, Hasnain, S.S. | | Deposit date: | 2011-11-14 | | Release date: | 2012-10-24 | | Last modified: | 2013-08-28 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | X-Ray Crystallography and Computational Docking for the Detection and Development of Protein-Ligand Interactions.
Curr.Med.Chem., 20, 2013
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4A7G
 | | Structure of human I113T SOD1 mutant complexed with 4-methylpiperazin- 1-yl)quinazoline in the p21 space group. | | Descriptor: | 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE, ACETATE ION, COPPER (II) ION, ... | | Authors: | Wright, G.S.A, Kershaw, N.M, Sharma, R, Antonyuk, S.V, Strange, R.W, Berry, N.G, O'Neil, P.M, Hasnain, S.S. | | Deposit date: | 2011-11-14 | | Release date: | 2012-10-24 | | Last modified: | 2019-10-09 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | X-ray crystallography and computational docking for the detection and development of protein-ligand interactions.
Curr.Med.Chem., 20, 2013
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4PM0
 | | PDE7A catalytic domain in complex with 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivative | | Descriptor: | 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one, High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ... | | Authors: | Kawai, K, Endo, Y, Asano, T, Amano, S, Sawada, K, Ueo, N, Takahashi, N, Sonoda, Y, Kamei, N, Nagata, N. | | Deposit date: | 2014-05-20 | | Release date: | 2014-12-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one Derivatives as a New Series of Potent Phosphodiesterase 7 Inhibitors.
J.Med.Chem., 57, 2014
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7X8X
 | | structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease | | Descriptor: | 4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide, 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit 1, ... | | Authors: | Bao, R, Luo, Y.F, Zhu, Y.B, Yang, Y, Zhou, Y.Z. | | Deposit date: | 2022-03-15 | | Release date: | 2023-04-12 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.24 Å) | | Cite: | Discovery and Mechanistic Study of Novel Mycobacterium tuberculosis ClpP1P2 Inhibitors
J.Med.Chem., 66, 2023
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6KNR
 | | Crystal structure of Estrogen-related receptor gamma ligand-binding domain with DN200699 | | Descriptor: | (E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol, Estrogen-related receptor gamma | | Authors: | Yoon, H, Kim, J, Chin, J, Song, J, Cho, S.J. | | Deposit date: | 2019-08-07 | | Release date: | 2020-08-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | An orally available inverse agonist of estrogen-related receptor gamma showed expanded efficacy for the radioiodine therapy of poorly differentiated thyroid cancer.
Eur.J.Med.Chem., 205, 2020
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7XUD
 | | Structure of G9a in complex with compound 26a | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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7XUA
 | | Structure of G9a in complex with compound 10a | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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7XUC
 | | Structure of G9a in complex with compound 11a | | Descriptor: | 1,2-ETHANEDIOL, 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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7XUB
 | | Structure of G9a in complex with compound 10d | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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2XCK
 | | Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor | | Descriptor: | 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, GLYCEROL, ... | | Authors: | Angiolini, M, Banfi, P, Casale, E, Casuscelli, F, Fiorelli, C, Saccardo, M.B, Silvagni, M, Zuccotto, F. | | Deposit date: | 2010-04-23 | | Release date: | 2010-07-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Optimization of Potent Pdk1 Inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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2XCH
 | | Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE 1, 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, GLYCEROL, ... | | Authors: | Angiolini, M, Banfi, P, Casale, E, Casuscelli, F, Fiorelli, C, Saccardo, M.B, Silvagni, M, Zuccotto, F. | | Deposit date: | 2010-04-23 | | Release date: | 2010-07-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Optimization of Potent Pdk1 Inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1MUE
 | | Thrombin-Hirugen-L405,426 | | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | | Deposit date: | 2002-09-23 | | Release date: | 2004-04-06 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
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5AXQ
 | | Crystal structure of the catalytic domain of PDE10A complexed with highly potent and brain-penetrant PDE10A Inhibitor with 2-oxindole scaffold | | Descriptor: | 1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one, 3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one, MAGNESIUM ION, ... | | Authors: | Oki, H, Zama, Y. | | Deposit date: | 2015-07-31 | | Release date: | 2015-11-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Design and synthesis of a novel 2-oxindole scaffold as a highly potent and brain-penetrant phosphodiesterase 10A inhibitor
Bioorg.Med.Chem., 23, 2015
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7KYL
 | | Powassan virus Envelope protein DIII in complex with neutralizing Fab POWV-80 | | Descriptor: | CHLORIDE ION, Envelope protein domain III, POWV-80 Fab heavy chain, ... | | Authors: | Errico, J.M, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Broadly neutralizing monoclonal antibodies protect against multiple tick-borne flaviviruses.
J.Exp.Med., 218, 2021
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6F86
 | | Crystal Structure of E. coli GyraseB 24kDa in complex with 4-(4-bromo-1H-pyrazol-1-yl)-6-[(ethylcarbamoyl)amino]-N-(pyridin-3-yl)pyridine-3-carboxamide | | Descriptor: | 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide, DNA gyrase subunit B | | Authors: | Narramore, S.K, Stevenson, C.E.M, Lawson, D.M, Maxwell, A, Fishwick, C.W.G. | | Deposit date: | 2017-12-12 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | New insights into the binding mode of pyridine-3-carboxamide inhibitors of E. coli DNA gyrase.
Bioorg.Med.Chem., 27, 2019
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4MVH
 | | Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor | | Descriptor: | 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone, SULFATE ION, ZINC ION, ... | | Authors: | Chmait, S, Jordan, S. | | Deposit date: | 2013-09-24 | | Release date: | 2013-10-23 | | Last modified: | 2014-01-15 | | Method: | X-RAY DIFFRACTION (2.496 Å) | | Cite: | Design, Optimization, and Biological Evaluation of Novel Keto-Benzimidazoles as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 56, 2013
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