Author results

1KIG
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BOVINE FACTOR XA
Descriptor:FACTOR XA, ANTICOAGULANT PEPTIDE
Authors:Wei, A., Alexander, R., Chang, C.-H.
Deposit date:1997-04-24
Release date:1998-10-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Unexpected binding mode of tick anticoagulant peptide complexed to bovine factor Xa.
J.Mol.Biol., 283, 1998
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
Descriptor:Coagulation factor XIa light chain, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (2.3 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
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
Descriptor:Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (2.09 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
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
Descriptor:Coagulation factor XIa light chain, 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-10-01
Release date:2015-12-09
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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
Descriptor: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, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-10-01
Release date:2015-12-09
Last modified:2016-01-20
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Novel phenylalanine derived diamides as Factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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
Descriptor:Coagulation factor XIa, 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, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-02-16
Release date:2015-05-27
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.
ACS Med Chem Lett, 6, 2015
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
Descriptor:Coagulation factor XI, light chain, 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea, ...
Authors:Wei, A.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor:Coagulation factor XI, light chain, cleaved peptide, ...
Authors:Wei, A.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
Descriptor:Coagulation factor XI, light chain, 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, ...
Authors:Wei, A.
Deposit date:2014-12-08
Release date:2015-02-18
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
4WXI
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR TRANS-N-{(1S)-1-[4-(3-AMINO-2H-INDAZOL-6-YL)PYRIDIN-2-YL]-2-PHENYLETHYL}-4-(AMINOMETHYL)CYCLOHEXANECARBOXAMIDE
Descriptor:COAGULATION FACTOR XI, LIGHT CHAIN, trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide, ...
Authors:Wei, A.
Deposit date:2014-11-13
Release date:2015-01-28
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Pyridine and pyridinone-based factor XIa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4TY6
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-{2-[(1S)-1-({[TRANS-4-(AMINOMETHYL)CYCLOHEXYL]CARBONYL}AMINO)-2-PHENYLETHYL]-1H-IMIDAZOL-4-YL}BENZAMIDE
Descriptor:Coagulation factor XI, CYS-THR-THR-LYS-ILE-LYS-PRO, 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide, ...
Authors:Wei, A.
Deposit date:2014-07-07
Release date:2014-12-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity.
J.Med.Chem., 57, 2014
4TY7
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR (2S)-6-AMINO-N-{(1S)-1-[4-(3-AMINO-2H-INDAZOL-6-YL)-5-CHLORO-1H-IMIDAZOL-2-YL]-2-PHENYLETHYL}-2-ETHYLHEXANAMIDE
Descriptor:Coagulation factor XI, trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2014-07-08
Release date:2014-12-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity.
J.Med.Chem., 57, 2014
3QWR
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CRYSTAL STRUCTURE OF IL-23 IN COMPLEX WITH AN ADNECTIN
Descriptor:Interleukin-12 subunit beta, Interleukin-23 subunit alpha, ADNECTIN, ...
Authors:Wei, A., Sheriff, S.
Deposit date:2011-02-28
Release date:2012-02-01
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structures of adnectin/protein complexes reveal an expanded binding footprint.
Structure, 20, 2012
4ISI
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STRUCTURE OF FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE
Descriptor:Factor VII heavy chain, Factor VII light chain, (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide, ...
Authors:Wei, A.
Deposit date:2013-01-16
Release date:2013-02-27
Last modified:2013-03-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4ISH
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STRUCTURE OF FACTOR VIIA IN COMPLEX WITH THE INHIBITOR BMS-593214 ALSO KNOWN AS 2'-[(6R,6AR,11BR)-2-CARBAMIMIDOYL-6,6A,7,11B-TETRAHYDRO-5H-INDENO[2,1-C]QUINOLIN-6-YL]-5'-HYDROXY-4'-METHOXYBIPHENYL-4-CARBOXYLIC ACID
Descriptor:Factor VII heavy chain, Factor VII light chain, 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid, ...
Authors:Wei, A.
Deposit date:2013-01-16
Release date:2013-03-20
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor.
Bioorg.Med.Chem.Lett., 23, 2013
4JYU
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STRUCTURE OF FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-AMINOISOQUINOLIN-6-YL)AMINO]-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-N-(PHENYLSULFONYL)ETHANAMIDE
Descriptor:Factor VII light chain, Factor VII heavy chain, (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide, ...
Authors:Wei, A., Anumula, R.
Deposit date:2013-04-01
Release date:2013-07-24
Last modified:2013-09-11
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JYV
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STRUCTURE OF FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-2-(ISOQUINOLIN-6-YLAMINO)-N-[(3-SULFAMOYLPHENYL)SULFONYL]ETHANAMIDE
Descriptor:Factor VII light chain, Factor VII heavy chain, (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide, ...
Authors:Wei, A., Anumula, R.
Deposit date:2013-04-01
Release date:2013-07-24
Last modified:2013-09-11
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JZE
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STRUCTURE OF FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 2-{2-[(1-AMINOISOQUINOLIN-6-YL)CARBAMOYL]-6-METHOXYPYRIDIN-3-YL}-5-{[(2S)-1-HYDROXY-3,3-DIMETHYLBUTAN-2-YL]CARBAMOYL}BENZOIC ACID
Descriptor:Factor VIIa (Heavy Chain), Factor VIIa (Light Chain), 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid, ...
Authors:Wei, A., Anumula, R.
Deposit date:2013-04-02
Release date:2013-08-21
Last modified:2013-09-04
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.
Bioorg.Med.Chem.Lett., 23, 2013
4JZF
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STRUCTURE OF FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 2-{2-[(3-CARBAMOYLPHENYL)CARBAMOYL]-6-METHOXYPYRIDIN-3-YL}-5-{[(2S)-1-HYDROXY-3,3-DIMETHYLBUTAN-2-YL]CARBAMOYL}BENZOIC ACID
Descriptor:Factor VIIa (Heavy Chain), Factor VIIa (Light Chain), 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid, ...
Authors:Wei, A., Anumula, R.
Deposit date:2013-04-02
Release date:2013-08-21
Last modified:2013-09-04
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.
Bioorg.Med.Chem.Lett., 23, 2013
4NA7
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 3'-[(2S,4R)-6-CARBAMIMIDOYL-4-METHYL-4-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-2-YL]-4-CARBAMOYL-5'-[(3-METHYLBUTANOYL)AMINO]BIPHENYL-2-CARBOXYLIC ACID
Descriptor:Coagulation factor XI, 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid, SULFATE ION
Authors:Wei, A.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
4NA8
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FACTOR XIA IN COMPLEX WITH THE INHIBITOR 5-AMINOCARBONYL-2-[3-[(2S,4R)-6-CARBAMIMIDOYL-4-METHYL-4-PHENYL-2,3-DIHYDRO-1H-QUINOLIN-2-YL]PHENYL]BENZOIC ACID
Descriptor:Coagulation factor XI, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
4NA9
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FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 3'-AMINO-5'-[(2S,4R)-6-CARBAMIMIDOYL-4-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-2-YL]BIPHENYL-2-CARBOXYLIC ACID
Descriptor:Coagulation factor VII heavy chain, Coagulation factor VII light chain, 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid, ...
Authors:Wei, A.
Deposit date:2013-10-21
Release date:2014-02-12
Last modified:2014-02-26
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
4NG9
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FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-AMINOISOQUINOLIN-6-YL)AMINO]-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-N-(3-SULFAMOYLBENZYL)ETHANAMIDE
Descriptor:Factor VIIa (Heavy Chain), Factor VIIa (Light Chain), (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide, ...
Authors:Wei, A., Anumula, R.
Deposit date:2013-11-01
Release date:2014-01-08
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
ACS Med Chem Lett, 5, 2014
4NGA
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FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-AMINOISOQUINOLIN-6-YL)AMINO]-2-[3-ETHOXY-4-(PROPAN-2-YLOXY)PHENYL]-N-[2-(PROPAN-2-YLSULFONYL)BENZYL]ETHANAMIDE
Descriptor:Factor VIIa (Heavy Chain), Factor VIIa (Light Chain), (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide, ...
Authors:Wei, A., Anumula, R.
Deposit date:2013-11-01
Release date:2014-01-08
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
ACS Med Chem Lett, 5, 2014
4X8S
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FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 4-BROMO-2-METHOXYPHENOL
Descriptor:Factor VIIa (Heavy Chain), Factor VIIa (Light Chain), 4-bromo-2-methoxyphenol, ...
Authors:Wei, A.
Deposit date:2014-12-10
Release date:2015-03-25
Last modified:2015-04-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.
J.Med.Chem., 58, 2015
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