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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4YJN
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8PFI
 | | Crystal structure of human TLR8 in complex with compound 34 | | Descriptor: | (3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | | Authors: | Faller, M, Zink, F. | | Deposit date: | 2023-06-16 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.785 Å) | | Cite: | Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases.
Acs Med.Chem.Lett., 14, 2023
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8P1O
 | | Solubilizer tag effect on PD-L1/inhibitor binding properties for m-terphenyl derivatives | | Descriptor: | (3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-carboxamide, CHLORIDE ION, Programmed cell death 1 ligand 1, ... | | Authors: | Plewka, J, Magiera-Mularz, K, Surmiak, E, Kalinowska-Tluscik, J, Holak, T.A. | | Deposit date: | 2023-05-12 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Solubilizer Tag Effect on PD-L1/Inhibitor Binding Properties for m -Terphenyl Derivatives.
Acs Med.Chem.Lett., 15, 2024
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8PD6
 | | Crystal structure of the TRIM58 PRY-SPRY domain in complex with TRIM-473 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, E3 ubiquitin-protein ligase TRIM58, ... | | Authors: | Renatus, M, Hoegenauer, K, Schroeder, M. | | Deposit date: | 2023-06-11 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Ligands for TRIM58, a Novel Tissue-Selective E3 Ligase.
Acs Med.Chem.Lett., 14, 2023
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8OG5
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, ACETATE ION, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OG8
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 3 | | Descriptor: | 1,2-ETHANEDIOL, 5-(2-methyl-1-phenyl-propan-2-yl)imidazo[2,1-a]isoquinoline, ACETATE ION, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OG6
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1 | | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, ACETATE ION, DDB1- and CUL4-associated factor 1 | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.245 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OGC
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 11 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone, ACETATE ION, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OG9
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 4 | | Descriptor: | 5-[1-(4-chlorophenyl)cyclopropyl]imidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1 | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.945 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OGB
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, DDB1- and CUL4-associated factor 1, DIMETHYL SULFOXIDE, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OG7
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 2 | | Descriptor: | (4~{R})-4-[3-(4-chloranylphenoxy)phenyl]pyrrolidin-2-imine, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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8OGA
 | | Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline, DDB1- and CUL4-associated factor 1, ... | | Authors: | Schroeder, M, Vulpetti, A, Renatus, M. | | Deposit date: | 2023-03-19 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.
Acs Med.Chem.Lett., 14, 2023
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5ITD
 | | Crystal structure of PI3K alpha with PI3K delta inhibitor | | Descriptor: | 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2016-03-16 | | Release date: | 2016-09-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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5IVR
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5IVQ
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5JR2
 | | Crystal structure of the EphA4 LBD in complex with APYd3 peptide inhibitor | | Descriptor: | APYd3 peptide, Ephrin type-A receptor 4, GLYCEROL, ... | | Authors: | Lechtenberg, B.C, Olson, E.J, Pasquale, E.B, Dawson, P.E, Riedl, S.J. | | Deposit date: | 2016-05-05 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Modifications of a Nanomolar Cyclic Peptide Antagonist for the EphA4 Receptor To Achieve High Plasma Stability.
Acs Med.Chem.Lett., 7, 2016
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5IVS
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5L3A
 | | Fragment-based discovery of 6-arylindazole JAK inhibitors | | Descriptor: | Tyrosine-protein kinase JAK2, ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide | | Authors: | Soerensen, M.D, Dack, K.N, Greve, D.R, Ritzen, A. | | Deposit date: | 2016-04-06 | | Release date: | 2016-04-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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7VQS
 | | Crystal structure of LSD1 in complex with compound 4 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | Deposit date: | 2021-10-20 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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7VQT
 | | Crystal structure of LSD1 in complex with compound 5 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | Deposit date: | 2021-10-20 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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7VQU
 | | Crystal structure of LSD1 in complex with compound S1427 | | Descriptor: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Koda, Y, Sato, S, Yamamoto, H, Koyama, H, Umehara, T. | | Deposit date: | 2021-10-20 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
Acs Med.Chem.Lett., 13, 2022
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7W3L
 | | Crystal structure of LSD1 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | | Descriptor: | 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2021-11-25 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE1
 | | Crystal structure of LSD2 in complex with cis-4-Br-PCPA | | Descriptor: | 3-(4-bromophenyl)propanal, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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7XE3
 | | Crystal structure of LSD2 in complex with cis-4-Br-2,5-F2-PCPA (S1024) | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal, CITRATE ANION, ... | | Authors: | Niwa, H, Sato, S, Umehara, T. | | Deposit date: | 2022-03-29 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2
Acs Med.Chem.Lett., 13, 2022
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