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PDB: 187 件
6ZV7
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BU of 6zv7 by Molmil
Crystal Structure of Thrombin in complex with compound42b
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
著者Schafer, M.
登録日2020-07-24
公開日2020-08-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6ZUX
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BU of 6zux by Molmil
Crystal Structure of Thrombin in complex with compound42a
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
著者Schafer, M.
登録日2020-07-23
公開日2020-08-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
2C8W
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BU of 2c8w by Molmil
thrombin inhibitors
分子名称: (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ...
著者Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M.
登録日2005-12-08
公開日2006-07-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
1C1V
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BU of 1c1v by Molmil
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES
分子名称: BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE, Hirudin-2, SODIUM ION, ...
著者Katz, B.A, Luong, C.
登録日1999-07-21
公開日2000-07-26
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998
2ZHF
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BU of 2zhf by Molmil
Exploring thrombin S3 pocket
分子名称: (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide, GLYCEROL, Hirudin variant-2, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
1MU6
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BU of 1mu6 by Molmil
Crystal Structure of Thrombin in Complex with L-378,622
分子名称: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
著者Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J.
登録日2002-09-23
公開日2004-04-06
最終更新日2021-07-21
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines.
J.Med.Chem., 46, 2003
1MUE
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Thrombin-Hirugen-L405,426
分子名称: 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN
著者Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.
登録日2002-09-23
公開日2004-04-06
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides.
Bioorg.Med.Chem.Lett., 13, 2003
1T4V
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BU of 1t4v by Molmil
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin
分子名称: Hirudin IIIA, N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE, Prothrombin
著者Spurlino, J.
登録日2004-04-30
公開日2005-03-22
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
2GDE
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BU of 2gde by Molmil
Thrombin in complex with inhibitor
分子名称: (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE, Hirudin, SODIUM ION, ...
著者Xue, Y.
登録日2006-03-16
公開日2007-03-20
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Total synthesis and structural confirmation of chlorodysinosin A.
J.Am.Chem.Soc., 128, 2006
1IHS
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BU of 1ihs by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN ALPHA-THROMBIN AND NON-HYDROLYZABLE BIFUNCTIONAL INHIBITORS, HIRUTONIN-2 AND HIRUTONIN-6
分子名称: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUTONIN
著者Zdanov, A, Cygler, M.
登録日1993-08-04
公開日1994-01-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of the complex of human alpha-thrombin and nonhydrolyzable bifunctional inhibitors, hirutonin-2 and hirutonin-6.
Proteins, 17, 1993
6ZUW
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BU of 6zuw by Molmil
Crystal Structure of Thrombin in complex with compound40
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ...
著者Schafer, M.
登録日2020-07-23
公開日2020-08-26
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
1T4U
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BU of 1t4u by Molmil
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin
分子名称: 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, Hirudin IIIA, Prothrombin
著者Spurlino, J.
登録日2004-04-30
公開日2005-03-22
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14, 2004
6T89
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BU of 6t89 by Molmil
Thrombin in complex with (S)-N-(tert-butyl)-4-(3-(3-carbamimidoylphenyl)-2-((2',4'-dimethoxy-[1,1'-biphenyl])-3-sulfonamido)propanoyl)piperazine-1-carboxamide (MI-498)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide, DIMETHYL SULFOXIDE, ...
著者Ngaha, S.A, Sandner, A, Huber, S, Heine, A, Steinmetzer, T, Pilgram, O.
登録日2019-10-24
公開日2020-11-18
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Eur.J.Med.Chem., 2022
1NT1
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BU of 1nt1 by Molmil
thrombin in complex with selective macrocyclic inhibitor
分子名称: (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, Hirudin, thrombin
著者Nantermet, P.G, Barrow, J.C, Newton, C.L, Pellicore, J.M, Young, M, Lewis, S.D, Lucas, B.J, Krueger, J.A, McMasters, D.R, Yan, Y, Kuo, L.C, Vacca, J.P, Selnick, H.G.
登録日2003-01-28
公開日2003-09-02
最終更新日2017-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13, 2003
1G30
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BU of 1g30 by Molmil
THROMBIN INHIBITOR COMPLEX
分子名称: HIRUDIN IIB, PROTHROMBIN, [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
著者Nar, H.
登録日2000-10-23
公開日2001-10-23
最終更新日2018-10-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors.
Structure, 9, 2001
2ZHW
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BU of 2zhw by Molmil
Exploring thrombin S3 pocket
分子名称: Hirudin variant-2, N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-08
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
1RIW
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BU of 1riw by Molmil
Thrombin in complex with natural product inhibitor Oscillarin
分子名称: (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin IIB, ...
著者Hanessian, S, Tremblay, M, Petersen, J.F.W.
登録日2003-11-18
公開日2004-11-09
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献The N-acyloxyiminium ion aza-Prins route to octahydroindoles: total synthesis and structural confirmation of the antithrombotic marine natural product oscillarin
J.Am.Chem.Soc., 126, 2004
1A5G
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BU of 1a5g by Molmil
HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN
分子名称: (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ...
著者St Charles, R, Tulinsky, A, Kahn, M.
登録日1998-02-16
公開日1998-05-27
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
1B5G
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BU of 1b5g by Molmil
HUMAN THROMBIN COMPLEXED WITH NOVEL SYNTHETIC PEPTIDE MIMETIC INHIBITOR AND HIRUGEN
分子名称: ALPHA-THROMBIN, HIRUGEN, SODIUM ION, ...
著者St Charles, R, Tulinsky, A, Kahn, M.
登録日1998-03-05
公開日1998-05-27
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
2ZHE
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BU of 2zhe by Molmil
Exploring thrombin S3 pocket
分子名称: Hirudin variant-2, N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide, SODIUM ION, ...
著者Brandt, T, Baum, B, Heine, A, Klebe, G.
登録日2008-02-04
公開日2009-02-10
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Exploring thrombin S3 pocket
To be Published
1IHT
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BU of 1iht by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF HUMAN ALPHA-THROMBIN AND NON-HYDROLYZABLE BIFUNCTIONAL INHIBITORS, HIRUTONIN-2 AND HIRUTONIN-6
分子名称: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUTONIN-6
著者Zdanov, A, Cygler, M.
登録日1993-08-04
公開日1994-01-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of the complex of human alpha-thrombin and nonhydrolyzable bifunctional inhibitors, hirutonin-2 and hirutonin-6.
Proteins, 17, 1993
1A2C
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BU of 1a2c by Molmil
Structure of thrombin inhibited by AERUGINOSIN298-A from a BLUE-GREEN ALGA
分子名称: Aeruginosin 298-A, Hirudin variant-2, SODIUM ION, ...
著者Rios-Steiner, J.L, Murakami, M, Tulinsky, A.
登録日1997-12-26
公開日1998-07-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of Thrombin Inhibited by Aeruginosin 298-A from a Blue-Green Alga
J.Am.Chem.Soc., 120, 1998
1C4U
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SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.
分子名称: 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, PROTEIN (HIRUGEN), SODIUM ION, ...
著者Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A.
登録日1999-09-25
公開日2000-09-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1.
Acta Crystallogr.,Sect.D, 56, 2000
1KTT
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BU of 1ktt by Molmil
Thrombin inhibitor complex
分子名称: 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE, hirudin IIB, thrombin
著者Nar, H.
登録日2002-01-17
公開日2002-02-06
最終更新日2013-03-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of novel potent nonpeptide thrombin inhibitors.
J.Med.Chem., 45, 2002
2R2M
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2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
分子名称: Hirudin-3A, N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide, Thrombin heavy chain, ...
著者Spurlino, J.
登録日2007-08-27
公開日2008-08-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors
Bioorg.Med.Chem.Lett., 17, 2007

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