5XL9
 
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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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5XLD
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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
 | | 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: | 2024-10-23 | | 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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5XL1
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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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6LJ1
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6LJ2
 | | Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer | | Descriptor: | (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, (1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid, HYDROXIDE ION, ... | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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6LJ5
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04145 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid, Metallo-beta-lactamase type 2, ... | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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6LJ0
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss02122 | | Descriptor: | (2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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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: | 2024-10-16 | | 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
 | | 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
 | | 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: | 2024-10-23 | | 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
 | | 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: | 2024-10-23 | | 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
 | | 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: | 2024-10-23 | | 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
 | | 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: | 2024-10-16 | | 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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6LJ4
 | | Crystal structure of NDM-1 in complex with D-captopril derivative wss04146 | | Descriptor: | (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | | Authors: | Zhang, H, Ma, G. | | Deposit date: | 2019-12-13 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.
Bioorg.Med.Chem., 29, 2020
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5TKT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKS
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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4LPY
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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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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
 | | 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: | 2024-10-16 | | 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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