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8G8O
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The crystal structure of JAK2 in complex with Compound 31
分子名称: 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Tyrosine-protein kinase JAK2, ...
著者Miller, S.T, Ellis, D.A.
登録日2023-02-18
公開日2023-06-21
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
8G8X
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X-ray co-crystal structure of compound 27 in with complex JAK2
分子名称: 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol, Tyrosine-protein kinase JAK2
著者Miller, S.T, Ellis, D.A.
登録日2023-02-20
公開日2023-06-21
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
6JNO
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RXRa structure complexed with CU-6PMN
分子名称: 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid, Retinoic acid receptor RXR-alpha
著者Kawasaki, M, Nakano, S, Motoyama, T, Yamada, S, Watanabe, M, Takamura, Y, Fujihara, M, Tokiwa, H, Kakuta, H, Ito, S.
登録日2019-03-17
公開日2019-11-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Competitive Binding Assay with an Umbelliferone-Based Fluorescent Rexinoid for Retinoid X Receptor Ligand Screening.
J.Med.Chem., 62, 2019
6Z10
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Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid, CHLORIDE ION, ...
著者Haffke, M, Villard, F.
登録日2020-05-11
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.269 Å)
主引用文献Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure.
J.Med.Chem., 63, 2020
8QJS
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VHL/Elongin B/Elongin C complex with compound 155
分子名称: (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Kerry, P.S, Hole, A.J, Perez-Dorado, J.I.
登録日2023-09-13
公開日2024-01-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.191 Å)
主引用文献PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
8QJT
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BRM (SMARCA2) Bromodomain in complex with ligand 10
分子名称: 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ...
著者Kerry, P.S, Hole, A.J, Perez-Dorado, J.I.
登録日2023-09-13
公開日2024-01-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.568 Å)
主引用文献PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
4AX9
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Human thrombin complexed with Napsagatran, RO0466240
分子名称: 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ...
著者Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K, Spinelli, S, Cambillau, C.
登録日2012-06-11
公開日2012-06-20
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
7OKB
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Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45
分子名称: Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, SULFATE ION, ...
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.58 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKC
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Crystal structure of Escherichia coli LpxA in complex with compound 1
分子名称: 2-[2-(2-chlorophenyl)sulfanylethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methyl-ethanamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, SODIUM ION
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
7OKA
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Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14
分子名称: 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, CHLORIDE ION, ...
著者Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M.
登録日2021-05-17
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
J.Med.Chem., 64, 2021
8OUS
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CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19
分子名称: (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12
著者Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
登録日2023-04-24
公開日2023-07-26
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8OUR
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CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16
分子名称: 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12
著者Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B.
登録日2023-04-24
公開日2023-07-26
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8OUT
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BU of 8out by Molmil
CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22
分子名称: (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12
著者Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B.
登録日2023-04-24
公開日2023-07-26
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.935 Å)
主引用文献Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
8HTV
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BU of 8htv by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a
分子名称: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone, 3C-like proteinase
著者Su, H.X, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2022-12-21
公開日2023-08-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group.
J.Med.Chem., 66, 2023
6Y6D
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Tubulin-7-Aminonoscapine complex
分子名称: (3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Oliva, M.A, Prota, A.E, Rodriguez-Salarichs, J, Gu, W, Bennani, Y.L, Jimenez-Barbero, J, Canales, A, Steinmetz, M.O, Diaz, J.F.
登録日2020-02-26
公開日2020-07-22
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Basis of Noscapine Activation for Tubulin Binding.
J.Med.Chem., 63, 2020
7AH4
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Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363
分子名称: 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
著者Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V.
登録日2020-09-24
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.401 Å)
主引用文献Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
7AH6
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Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752
分子名称: 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline, GLYCEROL, Indoleamine 2,3-dioxygenase 1, ...
著者Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V.
登録日2020-09-24
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.998 Å)
主引用文献Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
7AH5
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Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0706
分子名称: 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
著者Roehrig, U.F, Reynaud, A, Pojer, F, Michielin, O, Zoete, V.
登録日2020-09-24
公開日2021-02-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors.
J.Med.Chem., 64, 2021
6TFM
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Frizzled8 CRD
分子名称: Frizzled-8
著者Zhao, Y, Jones, E.Y.
登録日2019-11-14
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.343 Å)
主引用文献Antiepileptic Drug Carbamazepine Binds to a Novel Pocket on the Wnt Receptor Frizzled-8.
J.Med.Chem., 63, 2020
5EHP
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Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836
分子名称: 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11
著者Stams, T, Fodor, M.
登録日2015-10-28
公開日2016-07-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
J.Med.Chem., 59, 2016
6TFB
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Carbamazepine binds Frizzled8
分子名称: Frizzled-8, GLYCEROL, benzo[b][1]benzazepine-11-carboxamide
著者Zhao, Y, Jones, E.Y.
登録日2019-11-13
公開日2020-02-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Antiepileptic Drug Carbamazepine Binds to a Novel Pocket on the Wnt Receptor Frizzled-8.
J.Med.Chem., 63, 2020
8Q5K
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PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
分子名称: 1,2-ETHANEDIOL, 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Multiple virulence factor regulator MvfR
著者Markham-Lee, Z.J, Emsley, J.
登録日2023-08-09
公開日2024-01-17
最終更新日2024-04-17
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
8Q5L
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PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2f: 2-(4-(3-((6-chloro-1-isopropyl-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
分子名称: 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Transcriptional regulator MvfR
著者Markham-Lee, Z.J, Emsley, J.
登録日2023-08-09
公開日2024-01-17
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
4AYV
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Human thrombin - inhibitor complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', SODIUM ION, ...
著者Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K.
登録日2012-06-22
公開日2012-08-15
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
4AZ2
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Human thrombin - inhibitor complex
分子名称: (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ...
著者Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K.
登録日2012-06-22
公開日2012-08-15
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994

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