9FDB
 
 | | Co-crystal structure of Galectin-3 with an inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-cyclopropyl-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A. | | Deposit date: | 2024-05-16 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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9FDC
 | | Co-crystal structure of Galectin-3 with an inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, NONAETHYLENE GLYCOL, ... | | Authors: | Mac Sweeney, A. | | Deposit date: | 2024-05-16 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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9HAJ
 | | Structure of compound 1 bound to SARS-CoV-2 main protease | | Descriptor: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-04 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.276 Å) | | Cite: | Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations
To Be Published
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9HAK
 | | Structure of compound 119 bound to SARS-CoV-2 main protease | | Descriptor: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-04 | | Release date: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations
To Be Published
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9HJH
 | | Structure of compound 1 bound to SARS-CoV-2 main protease | | Descriptor: | (2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-29 | | Release date: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Accelerating the hit-to-lead optimization of a SARS-CoV-2 Mpro inhibitor series by combining high throughput medicinal chemistry and computational simulations
To Be Published
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5FCR
 | | MOUSE COMPLEMENT FACTOR D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ... | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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8RMT
 | | Galectin-3 with a bound inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclohexyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-08 | | Release date: | 2025-01-29 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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8RMV
 | | Galectin-3 with a bound inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclobutyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-08 | | Release date: | 2025-01-29 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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8RMU
 | | Galectin-3 with a bound inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-~{N}-[(1~{S},2~{S})-2-oxidanylcyclopentyl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-08 | | Release date: | 2025-01-29 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery of Galactopyranose-1-Carboxamides as a New Class of Small, Novel, Potent, Selective, and Orally Active Galectin-3 Inhibitors.
Chemmedchem, 2025
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8RR7
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol, CHLORIDE ION, Galectin-3, ... | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RR8
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{R})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol, Galectin-3 | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RR9
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{S},4~{S})-4-fluoranyloxolan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RRE
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[1-(3-methyloxetan-3-yl)-1,2,3-triazol-4-yl]methyl]oxan-3-ol, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.208 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RRB
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8RRC
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-6-[[3-(3-methyloxetan-3-yl)-1,2-oxazol-5-yl]methyl]oxan-3-ol, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RRF
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[3-(fluoranylmethyl)oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol, CHLORIDE ION, Galectin-3, ... | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RRG
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[1-[3-[bis(fluoranyl)methyl]oxetan-3-yl]-1,2,3-triazol-4-yl]methyl]-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol, CHLORIDE ION, Galectin-3, ... | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8RRA
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-[4-chloranyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-[[1-[(3~{R},4~{S})-3-fluoranyloxan-4-yl]-1,2,3-triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-oxan-3-ol, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-01-22 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8S67
 | | Galectin-3 with a small molecule inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1-~{tert}-butyl-1,2,3-triazol-4-yl)methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, Galectin-3, THIOCYANATE ION | | Authors: | Mac Sweeney, A, Sager, C. | | Deposit date: | 2024-02-26 | | Release date: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | Galectin-3 with a small molecule inhibitor
To Be Published
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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5FCK
 | | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, Complement factor D, SULFATE ION | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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5NB7
 | | Complement factor D | | Descriptor: | 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE | | Authors: | Mac Sweeney, A, Ostermann, N. | | Deposit date: | 2017-03-01 | | Release date: | 2017-06-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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