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4ZDL
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BU of 4zdl by Molmil
The crystal structure of the T325S mutant of the human holo SepSecS
分子名称: (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, CITRATE ANION, O-phosphoseryl-tRNA(Sec) selenium transferase
著者French, R.L, Simonovic, M.
登録日2015-04-17
公開日2016-04-20
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Structural basis for early-onset neurological disorders caused by mutations in human selenocysteine synthase.
Sci Rep, 6, 2016
5EXN
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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
分子名称: 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
著者Sheriff, S.
登録日2015-11-23
公開日2016-04-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXL
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
分子名称: 1,2-ETHANEDIOL, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, ...
著者Wei, A.
登録日2015-11-23
公開日2016-04-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
5EXM
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, SULFATE ION, ...
著者Wei, A.
登録日2015-11-23
公開日2016-04-13
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
4Y8X
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Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ...
著者Sheriff, S.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
4Y8Z
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Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 1,2-ETHANEDIOL, Coagulation factor XIa, ...
著者Sheriff, S.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
4X6P
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FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
分子名称: (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, ...
著者Sheriff, S.
登録日2014-12-08
公開日2015-02-18
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4Y8Y
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Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa, SULFATE ION, ...
著者Wei, A.
登録日2015-02-16
公開日2015-05-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
5QQP
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5QQO
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
著者Sheriff, S.
登録日2019-05-20
公開日2019-09-18
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5E2O
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid
分子名称: 1,2-ETHANEDIOL, 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid, Coagulation factor XIa light chain, ...
著者Wei, A.
登録日2015-10-01
公開日2015-12-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5QTT
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-10-16
公開日2019-12-25
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献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
5QTU
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-10-16
公開日2019-12-25
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献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
5QTW
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTV
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTX
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5QTY
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2019-11-13
公開日2020-01-29
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
5E2P
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
分子名称: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide, ...
著者Wei, A.
登録日2015-10-01
公開日2015-12-09
最終更新日2016-01-20
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5QCK
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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
分子名称: 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, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCM
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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
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCL
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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
分子名称: 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, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
5QCN
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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
分子名称: 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, ...
著者Sheriff, S.
登録日2017-08-10
公開日2017-11-08
最終更新日2018-02-21
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
4X6M
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6N
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea
分子名称: 1,2-ETHANEDIOL, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea, Coagulation factor XI, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4X6O
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, light chain, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2015-04-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015

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