7OZF
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![BU of 7ozf by Molmil](/molmil-images/mine/7ozf) | FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Fibroblast growth factor receptor 1, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-28 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
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6LEH
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![BU of 6leh by Molmil](/molmil-images/mine/6leh) | Crystal structure of Autotaxin in complex with an inhibitor | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Nishimasu, H, Osamu, N. | Deposit date: | 2019-11-25 | Release date: | 2020-03-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of PotentIn VivoAutotaxin Inhibitors that Bind to Both Hydrophobic Pockets and Channels in the Catalytic Domain. J.Med.Chem., 63, 2020
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8A4T
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![BU of 8a4t by Molmil](/molmil-images/mine/8a4t) | crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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8A4Q
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![BU of 8a4q by Molmil](/molmil-images/mine/8a4q) | crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
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1WZY
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![BU of 1wzy by Molmil](/molmil-images/mine/1wzy) | |
7S19
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![BU of 7s19 by Molmil](/molmil-images/mine/7s19) | Crystal structure of cruzain with gallinamide analog from 2-indolyl series | Descriptor: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2021-09-01 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi . J.Med.Chem., 65, 2022
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7S18
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![BU of 7s18 by Molmil](/molmil-images/mine/7s18) | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | Descriptor: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2021-09-01 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi . J.Med.Chem., 65, 2022
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7ZSQ
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![BU of 7zsq by Molmil](/molmil-images/mine/7zsq) | human purine nucleoside phosphorylase in complex with JS-555 | Descriptor: | 1,2-ETHANEDIOL, 6-tungstotellurate(VI), DI(HYDROXYETHYL)ETHER, ... | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-08 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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7ZSR
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![BU of 7zsr by Molmil](/molmil-images/mine/7zsr) | purine nucleoside phosphorylase in complex with JS-379 | Descriptor: | ACETATE ION, Purine nucleoside phosphorylase, [(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid | Authors: | Djukic, S, Pachl, P, Rezacova, P. | Deposit date: | 2022-05-08 | Release date: | 2023-05-17 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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8SBJ
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![BU of 8sbj by Molmil](/molmil-images/mine/8sbj) | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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8SBC
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![BU of 8sbc by Molmil](/molmil-images/mine/8sbc) | Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | Descriptor: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | Authors: | Knapp, M.S, Elling, R.A, Tang, J. | Deposit date: | 2023-04-03 | Release date: | 2023-07-19 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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8ACL
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![BU of 8acl by Molmil](/molmil-images/mine/8acl) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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8ACD
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![BU of 8acd by Molmil](/molmil-images/mine/8acd) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | Descriptor: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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8B2T
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![BU of 8b2t by Molmil](/molmil-images/mine/8b2t) | SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne | Descriptor: | 3C-like proteinase nsp5, Nirmatrelvir (reacted form) | Authors: | Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A. | Deposit date: | 2022-09-14 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.893 Å) | Cite: | Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine. J.Med.Chem., 66, 2023
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7OZY
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![BU of 7ozy by Molmil](/molmil-images/mine/7ozy) | FGFR2 kinase domain (residues 461-763) in complex with 38. | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 2, ... | Authors: | Trinh, C.H, Turner, L.D, Fishwick, C.W.G. | Deposit date: | 2021-06-29 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
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8BPW
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![BU of 8bpw by Molmil](/molmil-images/mine/8bpw) | Crystal structure of JAK2 JH1 in complex with lestaurtinib | Descriptor: | Lestaurtinib, Tyrosine-protein kinase JAK2 | Authors: | Miao, Y, Haikarainen, T. | Deposit date: | 2022-11-18 | Release date: | 2023-11-29 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BPV
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![BU of 8bpv by Molmil](/molmil-images/mine/8bpv) | Crystal structure of JAK2 JH1 in complex with pacritinib | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, Tyrosine-protein kinase JAK2 | Authors: | Miao, Y, Haikarainen, T. | Deposit date: | 2022-11-18 | Release date: | 2023-11-29 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BM2
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![BU of 8bm2 by Molmil](/molmil-images/mine/8bm2) | Crystal structure of JAK2 JH1 in complex with gandotinib | Descriptor: | 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine, Tyrosine-protein kinase JAK2 | Authors: | Miao, Y, Haikarainen, T. | Deposit date: | 2022-11-10 | Release date: | 2023-11-22 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BX6
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![BU of 8bx6 by Molmil](/molmil-images/mine/8bx6) | Crystal structure of JAK2 JH1 in complex with cerdulatinib | Descriptor: | Cerdulatinib, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BXH
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![BU of 8bxh by Molmil](/molmil-images/mine/8bxh) | Crystal structure of JAK2 JH1 in complex with momelotinib | Descriptor: | MALONATE ION, Momelotinib, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BXC
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![BU of 8bxc by Molmil](/molmil-images/mine/8bxc) | Crystal structure of JAK2 JH1 in complex with itacitinib | Descriptor: | Itacitinib, MALONATE ION, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BX9
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![BU of 8bx9 by Molmil](/molmil-images/mine/8bx9) | Crystal structure of JAK2 JH1 in complex with ilginatinib | Descriptor: | DIMETHYL SULFOXIDE, Ilginatinib, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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7C7F
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![BU of 7c7f by Molmil](/molmil-images/mine/7c7f) | Crystal structures of AKR1C3 binary complex with NADP+ | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | Authors: | Irie, K, Toyooka, N, Endo, S. | Deposit date: | 2020-05-25 | Release date: | 2020-09-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer. J.Med.Chem., 63, 2020
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7C7G
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![BU of 7c7g by Molmil](/molmil-images/mine/7c7g) | |
7C7H
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![BU of 7c7h by Molmil](/molmil-images/mine/7c7h) | |