7B7B
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![BU of 7b7b by Molmil](/molmil-images/mine/7b7b) | BAZ2A bromodomain in complex with triazole compound MS04 | Descriptor: | 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | Deposit date: | 2020-12-10 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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8AX5
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![BU of 8ax5 by Molmil](/molmil-images/mine/8ax5) | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881 | Descriptor: | (1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | Authors: | Southall, S.M, Watson, S.P. | Deposit date: | 2022-08-30 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett., 13, 2022
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8AX6
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![BU of 8ax6 by Molmil](/molmil-images/mine/8ax6) | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029882 | Descriptor: | (1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | Authors: | Southall, S.M, Watson, S.P. | Deposit date: | 2022-08-30 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett., 13, 2022
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8AX7
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![BU of 8ax7 by Molmil](/molmil-images/mine/8ax7) | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0031448 | Descriptor: | (1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione, ACETATE ION, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, ... | Authors: | Southall, S.M, Watson, S.P. | Deposit date: | 2022-08-30 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett., 13, 2022
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5NFP
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![BU of 5nfp by Molmil](/molmil-images/mine/5nfp) | Glucocorticoid Receptor in complex with budesonide | Descriptor: | (1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-9,13-dimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ... | Authors: | Edman, K, Wissler, L. | Deposit date: | 2017-03-15 | Release date: | 2017-10-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective Nonsteroidal Glucocorticoid Receptor Modulators for the Inhaled Treatment of Pulmonary Diseases. J. Med. Chem., 60, 2017
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5JMX
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![BU of 5jmx by Molmil](/molmil-images/mine/5jmx) | Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 | Descriptor: | (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J. | Deposit date: | 2016-04-29 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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5HNE
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![BU of 5hne by Molmil](/molmil-images/mine/5hne) | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide, Branched-chain-amino-acid aminotransferase, ... | Authors: | Somers, D.O. | Deposit date: | 2016-01-18 | Release date: | 2016-05-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors. Acs Med.Chem.Lett., 7, 2016
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8TXG
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![BU of 8txg by Molmil](/molmil-images/mine/8txg) | Crystal structure of KRAS G12D in complex with GDP and compound 8 | Descriptor: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXH
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![BU of 8txh by Molmil](/molmil-images/mine/8txh) | Crystal structure of KRAS G12D in complex with GDP and compound 14 | Descriptor: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXE
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![BU of 8txe by Molmil](/molmil-images/mine/8txe) | Crystal structure of KRAS G12D in complex with GDP and compound 5 | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Chen, P, Irimia, A, Yang, Z. | Deposit date: | 2023-08-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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7TBA
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![BU of 7tba by Molmil](/molmil-images/mine/7tba) | Pentraxin - ligand complex | Descriptor: | C-reactive protein, CALCIUM ION, [3-(dibutylamino)propyl]phosphonic acid | Authors: | Shing, K.S.C.T, Morton, C.J, Parker, M.W. | Deposit date: | 2021-12-21 | Release date: | 2022-10-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | A novel phosphocholine-mimetic inhibits a pro-inflammatory conformational change in C-reactive protein. Embo Mol Med, 15, 2023
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4ZX0
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![BU of 4zx0 by Molmil](/molmil-images/mine/4zx0) | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | Descriptor: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | Authors: | Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R. | Deposit date: | 2015-05-19 | Release date: | 2015-10-28 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates J. Med. Chem., 58, 2015
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6N3N
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![BU of 6n3n by Molmil](/molmil-images/mine/6n3n) | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | Deposit date: | 2018-11-15 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
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8UN3
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![BU of 8un3 by Molmil](/molmil-images/mine/8un3) | KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) | Descriptor: | 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ... | Authors: | Ultsch, M.H. | Deposit date: | 2023-10-18 | Release date: | 2023-12-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors. Acs Med.Chem.Lett., 15, 2024
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4YJP
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![BU of 4yjp by Molmil](/molmil-images/mine/4yjp) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000223 | Descriptor: | 2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol, DIMETHYL SULFOXIDE, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4YJU
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![BU of 4yju by Molmil](/molmil-images/mine/4yju) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000249 | Descriptor: | N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-N~4~-(1H-indazol-4-yl)-N~4~-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4Y73
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![BU of 4y73 by Molmil](/molmil-images/mine/4y73) | Crystal structure of IRAK4 kinase domain with inhibitor | Descriptor: | 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Lesburg, C.A. | Deposit date: | 2015-02-13 | Release date: | 2015-05-20 | Last modified: | 2015-07-15 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4. Acs Med.Chem.Lett., 6, 2015
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8ED6
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![BU of 8ed6 by Molmil](/molmil-images/mine/8ed6) | |
8EDA
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![BU of 8eda by Molmil](/molmil-images/mine/8eda) | An alternating AT dodecamer benzimidazole (DB1476) complex | Descriptor: | 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide), DNA (5'-D(*CP*GP*CP*GP*AP*TP*AP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Ogbonna, E.N, Wilson, W.D. | Deposit date: | 2022-09-03 | Release date: | 2023-02-22 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
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8EC1
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![BU of 8ec1 by Molmil](/molmil-images/mine/8ec1) | |
8EDB
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![BU of 8edb by Molmil](/molmil-images/mine/8edb) | 5'-CGCGAATTCGCG-3' and an AT-specific binder (DB1884) complex | Descriptor: | 4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | Authors: | Ogbonna, E.N, Wilson, W.D. | Deposit date: | 2022-09-03 | Release date: | 2023-02-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
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8UN4
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![BU of 8un4 by Molmil](/molmil-images/mine/8un4) | |
6N3O
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![BU of 6n3o by Molmil](/molmil-images/mine/6n3o) | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2 | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | Deposit date: | 2018-11-15 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode. Acs Med.Chem.Lett., 10, 2019
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4YJT
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![BU of 4yjt by Molmil](/molmil-images/mine/4yjt) | THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233 | Descriptor: | GLYCEROL, N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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7BC2
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![BU of 7bc2 by Molmil](/molmil-images/mine/7bc2) | BAZ2A bromodomain in complex with triazole compound MS04-TN04 | Descriptor: | 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole, Bromodomain adjacent to zinc finger domain protein 2A | Authors: | Dalle Vedove, A, Cazzanelli, G, Sedykh, M, Caflisch, A, Lolli, G. | Deposit date: | 2020-12-18 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett., 13, 2022
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