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2MHR
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STRUCTURE OF MYOHEMERYTHRIN IN THE AZIDOMET STATE AT 1.7(SLASH)1.3 ANGSTROMS RESOLUTION
Descriptor:MYOHEMERYTHRIN, AZIDE ION, SULFATE ION, ...
Authors:Sheriff, S., Hendrickson, W.A.
Deposit date:1987-04-20
Release date:1987-10-16
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of myohemerythrin in the azidomet state at 1.7/1.3 A resolution.
J.Mol.Biol., 197, 1987
3QCB
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, APO
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, SULFATE ION
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCC
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH VANADATE, ORTHORHOMBIC CRYSTAL FORM
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, VANADATE ION
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCD
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH VANADATE, TRIGONAL CRYSTAL FORM
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, VANADATE ION, ACETIC ACID
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCE
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 3-[(3,4-DICHLOROBENZYL)SULFANYL]THIOPHENE-2-CARBOXYLIC ACID VIA SOAKING
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid, SULFATE ION
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCF
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 3-[(3,4-DICHLOROBENZYL)SULFANYL]THIOPHENE-2-CARBOXYLIC ACID VIA CO-CRYSTALLIZATION
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid, SULFATE ION
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCG
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 3-[(3-BROMO-4-CHLOROBENZYL)SULFANYL]THIOPHENE-2-CARBOXYLIC ACID
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid, ACETIC ACID
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCH
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 3-[(3,4-DICHLOROBENZYL)SULFANYL]-N-(METHYLSULFONYL)THIOPHENE-2-CARBOXAMIDE
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thiophene-2-carboxamide
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCI
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH N-[(3-AMINOPHENYL)SULFONYL]-3-[(3,4-DICHLOROBENZYL)SULFANYL]THIOPHENE-2-CARBOXAMIDE
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxamide
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCJ
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 5-[({3-[(3,4-DICHLOROBENZYL)SULFANYL]THIOPHEN-2-YL}CARBONYL)SULFAMOYL]-2-METHOXYBENZOIC ACID
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCK
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 2-[(3,4-DICHLOROBENZYL)SULFANYL]BENZOIC ACID
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCL
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 2-[(3,4-DICHLOROBENZYL)SULFANYL]-4-(4-HYDROXYBUT-1-YN-1-YL)BENZOIC ACID
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCM
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, IN COMPLEX WITH 2-[(3,4-DICHLOROBENZYL)SULFANYL]-4-{[3-({N-[2-(METHYLAMINO)ETHYL]GLYCYL}AMINO)PHENYL]ETHYNYL}BENZOIC ACID
Descriptor:Receptor-type tyrosine-protein phosphatase gamma, 2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
3QCN
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HUMAN RECEPTOR PROTEIN TYROSINE PHOSPHATASE GAMMA, DOMAIN 1, TRIGONAL CRYSTAL FORM
Descriptor:Receptor-type tyrosine-protein phosphatase gamma
Authors:Sheriff, S.
Deposit date:2011-01-16
Release date:2011-12-28
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
J.Med.Chem., 54, 2011
1HUP
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HUMAN MANNOSE BINDING PROTEIN CARBOHYDRATE RECOGNITION DOMAIN TRIMERIZES THROUGH A TRIPLE ALPHA-HELICAL COILED-COIL
Descriptor:MANNOSE-BINDING PROTEIN, CALCIUM ION, SULFATE ION
Authors:Sheriff, S.
Deposit date:1994-09-21
Release date:1995-10-15
Last modified:2015-10-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Human mannose-binding protein carbohydrate recognition domain trimerizes through a triple alpha-helical coiled-coil.
Nat.Struct.Biol., 1, 1994
1UCB
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STRUCTURE OF UNCOMPLEXED FAB COMPARED TO COMPLEX (1CLY, 1CLZ)
Descriptor:CHIMERIC HUMAN/MOUSE IGG FAB FRAGMENT BR96, SULFATE ION
Authors:Sheriff, S., Bajorath, J.
Deposit date:1996-02-06
Release date:1997-03-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:X-ray structure of the uncomplexed anti-tumor antibody BR96 and comparison with its antigen-bound form.
J.Mol.Biol., 259, 1996
6W50
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE
Descriptor:Coagulation factor XI, methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2020-03-12
Release date:2020-06-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 2020
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Last modified:2020-01-29
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
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Last modified:2020-01-29
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
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2020-03-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2020-03-18
Method:X-RAY DIFFRACTION (2.12 Å)
Cite: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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2020-03-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite: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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-11-13
Release date:2020-01-29
Last modified:2020-03-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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
Descriptor:Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, 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, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2019-10-23
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
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
Descriptor:Coagulation factor XI, 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, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2019-10-23
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