6WPE
 
 | | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | | Descriptor: | 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A, Lammens, A. | | Deposit date: | 2020-04-27 | | Release date: | 2021-03-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7RRB
 | | IDO1 IN COMPLEX WITH COMPOUND 9 | | Descriptor: | 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-03-16 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.
J.Med.Chem., 65, 2022
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7RRC
 | | IDO1 IN COMPLEX WITH COMPOUND 14 | | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-03-16 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing.
J.Med.Chem., 65, 2022
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7RRD
 | | IDO1 IN COMPLEX WITH COMPOUND S-1 | | Descriptor: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing
To Be Published
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6PU7
 | | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | | Descriptor: | Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lesburg, C.A. | | Deposit date: | 2019-07-17 | | Release date: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy.
Acs Med.Chem.Lett., 10, 2019
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5HJS
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | | Authors: | Parthasarathy, G, Klein, D. | | Deposit date: | 2016-01-13 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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5HJP
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | | Authors: | Parthasarathy, G, Klein, D. | | Deposit date: | 2016-01-13 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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6MUM
 | | Murine PI3K delta kinsae domain - cpd 3 | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone | | Authors: | Fischmann, T.O. | | Deposit date: | 2018-10-23 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
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6MUL
 | | Murine PI3K delta kinsae domain - cpd 1 | | Descriptor: | 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Fischmann, T.O. | | Deposit date: | 2018-10-23 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.
J.Med.Chem., 62, 2019
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6OCU
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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6OCO
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M.A. | | Deposit date: | 2019-03-25 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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3KWB
 | | Structure of CatK covalently bound to a dioxo-triazine inhibitor | | Descriptor: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Cathepsin K | | Authors: | Uitdehaag, J.C.M, van Zeeland, M. | | Deposit date: | 2009-12-01 | | Release date: | 2010-04-07 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Dioxo-triazines as a novel series of cathepsin K inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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3KW9
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7JIS
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-12-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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7JIU
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2020-07-23 | | Release date: | 2021-06-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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7K15
 | | Crystal structure of the Human Leukotriene B4 Receptor 1 in Complex with Selective Antagonist MK-D-046 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, FLAVIN MONONUCLEOTIDE, HEXAETHYLENE GLYCOL, ... | | Authors: | Michaelian, N, Han, G.W, Cherezov, V. | | Deposit date: | 2020-09-07 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structural insights on ligand recognition at the human leukotriene B4 receptor 1.
Nat Commun, 12, 2021
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7L26
 | | HPK1 IN COMPLEX WITH COMPOUND 38 | | Descriptor: | 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7L24
 | | HPK1 IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7L25
 | | HPK1 IN COMPLEX WITH COMPOUND 18 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2020-12-16 | | Release date: | 2021-03-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of Potent Reverse Indazole Inhibitors for HPK1.
Acs Med.Chem.Lett., 12, 2021
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7M0L
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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7M0K
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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7M0M
 | | HPK1 IN COMPLEX WITH COMPOUND 1 | | Descriptor: | 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Lesburg, C.A. | | Deposit date: | 2021-03-11 | | Release date: | 2021-04-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds.
Acs Med.Chem.Lett., 12, 2021
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7LM2
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C | | Descriptor: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2021-02-05 | | Release date: | 2021-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators.
J.Med.Chem., 64, 2021
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6VLU
 | | Factor XIa in complex with compound 7 | | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide | | Authors: | Lesburg, C.A, Fradera, X. | | Deposit date: | 2020-01-27 | | Release date: | 2020-05-06 | | Last modified: | 2020-10-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
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