8XAM
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![BU of 8xam by Molmil](/molmil-images/mine/8xam) | Co-crystal structure of compound 7 in complex with MAT2A | Descriptor: | 2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Gao, F, Ding, X. | Deposit date: | 2023-12-04 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of novel MAT2A inhibitors by an allosteric site-compatible fragment growing approach. Bioorg.Med.Chem., 100, 2024
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8VG7
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![BU of 8vg7 by Molmil](/molmil-images/mine/8vg7) | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-23 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VFO
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![BU of 8vfo by Molmil](/molmil-images/mine/8vfo) | Crystal Structure of L117G Variant of D-Dopachrome Tautomerase (D-DT) | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8WTQ
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![BU of 8wtq by Molmil](/molmil-images/mine/8wtq) | HUMAN SQUALENE SYNTHASE IN COMPLEX WITH {1-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6-oxo-6,7,10,11-tetrahydro-5H,9H,13H-12-oxa-5,8-diaza-benzocycloundecene-8-carbonyl]-piperidin-4-yl}-acetic acid | Descriptor: | 2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid, PHOSPHATE ION, Squalene synthase | Authors: | Suzuki, M, Haginoya, N, Suzuki, M, Ishigai, Y, Terayama, K, Kanda, A, Sugita, K. | Deposit date: | 2023-10-19 | Release date: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors. J.Med.Chem., 67, 2024
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8XLQ
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![BU of 8xlq by Molmil](/molmil-images/mine/8xlq) | |
9EXY
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![BU of 9exy by Molmil](/molmil-images/mine/9exy) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 34. | Descriptor: | 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | Authors: | Collie, G.W. | Deposit date: | 2024-04-09 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 2024
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8VFW
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![BU of 8vfw by Molmil](/molmil-images/mine/8vfw) | Crystal Structure of V113N D-Dopachrome Tautomerase (D-DT) | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | Authors: | Parkins, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-22 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8VFL
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![BU of 8vfl by Molmil](/molmil-images/mine/8vfl) | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 290K | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8V4U
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![BU of 8v4u by Molmil](/molmil-images/mine/8v4u) | |
8VXE
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![BU of 8vxe by Molmil](/molmil-images/mine/8vxe) | Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | Descriptor: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | Authors: | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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8VFN
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![BU of 8vfn by Molmil](/molmil-images/mine/8vfn) | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 310K | Descriptor: | D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-21 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8W3X
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![BU of 8w3x by Molmil](/molmil-images/mine/8w3x) | Crystal structure of IRAK4 in complex with compound 6 | Descriptor: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Han, S, Knafels, J.D. | Deposit date: | 2024-02-22 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.765 Å) | Cite: | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833). Acs Med.Chem.Lett., 15, 2024
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8VXF
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![BU of 8vxf by Molmil](/molmil-images/mine/8vxf) | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | Deposit date: | 2024-02-04 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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8VG5
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![BU of 8vg5 by Molmil](/molmil-images/mine/8vg5) | Crystal Structure of V113N Variant of D-Dopachrome Tautomerase (D-DT) Bound with 4CPPC | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, CITRIC ACID, D-dopachrome decarboxylase | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | Deposit date: | 2023-12-22 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes. J.Med.Chem., 67, 2024
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8WGS
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![BU of 8wgs by Molmil](/molmil-images/mine/8wgs) | Crystal structure of V30M-TTR in complex with compound 4 | Descriptor: | Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone | Authors: | Yokoyama, T. | Deposit date: | 2023-09-22 | Release date: | 2024-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma. J.Med.Chem., 67, 2024
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8VXD
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![BU of 8vxd by Molmil](/molmil-images/mine/8vxd) | |
9EXW
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![BU of 9exw by Molmil](/molmil-images/mine/9exw) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 17. | Descriptor: | 1,2-ETHANEDIOL, 7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one, Histone-lysine N-methyltransferase NSD2 | Authors: | Collie, G.W. | Deposit date: | 2024-04-09 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 2024
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8YLB
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![BU of 8ylb by Molmil](/molmil-images/mine/8ylb) | Cocrystal structures of agonists compound 1 with HsClpP | Descriptor: | 5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one, ATP-dependent Clp protease proteolytic subunit, mitochondrial | Authors: | Zhao, N, Zhu, Y, Bao, R. | Deposit date: | 2024-03-06 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Rational Design of a Novel Class of Human ClpP Agonists through a Ring-Opening Strategy with Enhanced Antileukemia Activity. J.Med.Chem., 67, 2024
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8WGT
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![BU of 8wgt by Molmil](/molmil-images/mine/8wgt) | Crystal structure of V30M-TTR in complex with compound 7 | Descriptor: | Transthyretin, [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone | Authors: | Yokoyama, T. | Deposit date: | 2023-09-22 | Release date: | 2024-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma. J.Med.Chem., 67, 2024
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8VJP
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![BU of 8vjp by Molmil](/molmil-images/mine/8vjp) | Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1 | Descriptor: | (4Z)-oct-4-en-1-ol, (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid, Histidine-covalent stapled alpha-helical peptide, ... | Authors: | Muzzarelli, K.M, Assar, Z, Alboreggia, G, Pellecchia, M. | Deposit date: | 2024-01-07 | Release date: | 2024-05-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Histidine-Covalent Stapled Alpha-Helical Peptides Targeting hMcl-1. J.Med.Chem., 67, 2024
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8UVL
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![BU of 8uvl by Molmil](/molmil-images/mine/8uvl) | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | Deposit date: | 2023-11-03 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model. J.Med.Chem., 2024
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8WGU
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![BU of 8wgu by Molmil](/molmil-images/mine/8wgu) | Crystal structure of V30M-TTR in complex with compound 20 | Descriptor: | Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone | Authors: | Yokoyama, T. | Deposit date: | 2023-09-22 | Release date: | 2024-05-15 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.508 Å) | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma. J.Med.Chem., 67, 2024
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8XGV
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![BU of 8xgv by Molmil](/molmil-images/mine/8xgv) | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction (PPI) Inhibitors | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, ACETATE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Otake, K, Hara, Y, Ubukata, M, Inoue, M, Nagahashi, N, Motoda, D, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | Deposit date: | 2023-12-15 | Release date: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors. J.Med.Chem., 67, 2024
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8W1L
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![BU of 8w1l by Molmil](/molmil-images/mine/8w1l) | |
9EXX
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![BU of 9exx by Molmil](/molmil-images/mine/9exx) | Crystal structure of the PWWP1 domain of NSD2 bound by compound 18. | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ... | Authors: | Collie, G.W. | Deposit date: | 2024-04-09 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.943 Å) | Cite: | Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches. J.Med.Chem., 2024
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