4IJW
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![BU of 4ijw by Molmil](/molmil-images/mine/4ijw) | Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine | Descriptor: | 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Sheriff, S. | Deposit date: | 2012-12-23 | Release date: | 2014-06-11 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 5, 2014
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4IJU
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![BU of 4iju by Molmil](/molmil-images/mine/4iju) | Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol | Descriptor: | (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol, CHLORIDE ION, Corticosteroid 11-beta-dehydrogenase isozyme 1, ... | Authors: | Sheriff, S. | Deposit date: | 2012-12-23 | Release date: | 2014-06-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). ACS Med Chem Lett, 5, 2014
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5QTT
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![BU of 5qtt by Molmil](/molmil-images/mine/5qtt) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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5QTU
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![BU of 5qtu by Molmil](/molmil-images/mine/5qtu) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-10-16 | Release date: | 2019-12-25 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem., 63, 2019
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5QTW
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![BU of 5qtw by Molmil](/molmil-images/mine/5qtw) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
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![BU of 5qtv by Molmil](/molmil-images/mine/5qtv) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
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![BU of 5qtx by Molmil](/molmil-images/mine/5qtx) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
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![BU of 5qty by Molmil](/molmil-images/mine/5qty) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-11-13 | Release date: | 2020-01-29 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg.Med.Chem.Lett., 30, 2020
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1CLZ
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![BU of 1clz by Molmil](/molmil-images/mine/1clz) | |
1CLY
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![BU of 1cly by Molmil](/molmil-images/mine/1cly) | |
5QQP
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![BU of 5qqp by Molmil](/molmil-images/mine/5qqp) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
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![BU of 5qqo by Molmil](/molmil-images/mine/5qqo) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2019-05-20 | Release date: | 2019-09-18 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg.Med.Chem.Lett., 29, 2019
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2FME
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![BU of 2fme by Molmil](/molmil-images/mine/2fme) | Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide | Descriptor: | (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | Authors: | Sheriff, S. | Deposit date: | 2006-01-09 | Release date: | 2006-04-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series Bioorg.Med.Chem.Lett., 16, 2006
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1J4R
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![BU of 1j4r by Molmil](/molmil-images/mine/1j4r) | FK506 BINDING PROTEIN COMPLEXED WITH FKB-001 | Descriptor: | 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER, FK506-BINDING PROTEIN, GLYCEROL, ... | Authors: | Sheriff, S. | Deposit date: | 2001-10-29 | Release date: | 2001-12-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 2-Aryl-2,2-difluoroacetamide FKBP12 ligands: synthesis and X-ray structural studies. Org.Lett., 3, 2001
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5QCK
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![BU of 5qck by Molmil](/molmil-images/mine/5qck) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCM
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![BU of 5qcm by Molmil](/molmil-images/mine/5qcm) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCL
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![BU of 5qcl by Molmil](/molmil-images/mine/5qcl) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCN
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![BU of 5qcn by Molmil](/molmil-images/mine/5qcn) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5EXN
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![BU of 5exn by Molmil](/molmil-images/mine/5exn) | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | Authors: | Sheriff, S. | Deposit date: | 2015-11-23 | Release date: | 2016-04-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group Bioorg.Med.Chem., 24, 2016
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5Q0D
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![BU of 5q0d by Molmil](/molmil-images/mine/5q0d) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0F
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![BU of 5q0f by Molmil](/molmil-images/mine/5q0f) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0H
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![BU of 5q0h by Molmil](/molmil-images/mine/5q0h) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0E
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![BU of 5q0e by Molmil](/molmil-images/mine/5q0e) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5Q0G
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![BU of 5q0g by Molmil](/molmil-images/mine/5q0g) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-05-01 | Release date: | 2017-07-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg. Med. Chem. Lett., 27, 2017
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5TWN
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![BU of 5twn by Molmil](/molmil-images/mine/5twn) | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide, NS5B RNA- DEPENDENT RNA POLYMERASE, ... | Authors: | Sheriff, S. | Deposit date: | 2016-11-14 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase. Medchemcomm, 8, 2017
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