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1KYJ
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BU of 1kyj by Molmil
Tumor Associated Mucin Motif from CD43 protein
分子名称: 2-acetamido-2-deoxy-alpha-D-galactopyranose, Leukosialin (CD43) fragment
著者Coltart, D.M, Williams, L.J, Glunz, P.W, Sames, D, Kuduk, S.D, Schwarz, J.B, Chen, X.-T, Royyuru, A.K, Danishefsky, S.D, Live, D.H.
登録日2002-02-04
公開日2002-02-20
最終更新日2020-07-29
実験手法SOLUTION NMR
主引用文献Principles of Mucin Architecture: Structural Studies on Synthetic Glycopeptides Bearing Clustered Mono-, Di-, Tri-, and Hexasaccharide Glycodomains
J.Am.Chem.Soc., 124, 2002
5I46
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BU of 5i46 by Molmil
Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
分子名称: (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Wei, A.
登録日2016-02-11
公開日2016-06-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Atropisomer Control in Macrocyclic Factor VIIa Inhibitors.
J.Med.Chem., 59, 2016
4YT6
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BU of 4yt6 by Molmil
Factor VIIa in complex with the inhibitor 4-{[(R)-[5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl](4-phenyl-1H-imidazol-2-yl)methyl]amino}benzenecarboximidamide
分子名称: 4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide, CALCIUM ION, Coagulation factor VII (heavy chain), ...
著者Wei, A.
登録日2015-03-17
公開日2015-04-29
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4YT7
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BU of 4yt7 by Molmil
Factor VIIa in complex with the inhibitor 2-(2-{(R)-[(4-carbamimidoylphenyl)amino][5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl]methyl}-1H-imidazol-4-yl)benzamide
分子名称: 2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide, CALCIUM ION, Coagulation factor VII (heavy chain), ...
著者Wei, A.
登録日2015-03-17
公開日2015-04-29
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4JYU
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BU of 4jyu by Molmil
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
分子名称: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide, CALCIUM ION, Factor VII heavy chain, ...
著者Wei, A, Anumula, R.
登録日2013-04-01
公開日2013-07-24
最終更新日2013-09-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4JYV
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BU of 4jyv by Molmil
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
分子名称: (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide, CALCIUM ION, Factor VII heavy chain, ...
著者Wei, A, Anumula, R.
登録日2013-04-01
公開日2013-07-24
最終更新日2013-09-11
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
5U6J
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BU of 5u6j by Molmil
Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide
分子名称: 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide, CALCIUM ION, Coagulation factor VII Heavy Chain, ...
著者Wei, A.
登録日2016-12-08
公開日2017-05-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Neutral macrocyclic factor VIIa inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
5L30
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Factor VIIa in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
分子名称: (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione, CALCIUM ION, Coagulation factor VII (Heavy Chain), ...
著者Wei, A.
登録日2016-08-02
公開日2016-09-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5L2Y
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BU of 5l2y by Molmil
Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid
分子名称: 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ...
著者Wei, A.
登録日2016-08-02
公開日2016-09-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
5L2Z
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BU of 5l2z by Molmil
Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
分子名称: 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid, CALCIUM ION, Coagulation factor VII (Heavy Chain), ...
著者Wei, A.
登録日2016-08-02
公開日2016-09-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
8GDS
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BU of 8gds by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH 4-(4-(2-(2,3-DIHYDRO-1H- INDOL-1-YL)-2-OXOETHYL)PHENYL)-1(2H)-PHTHALAZINONE
分子名称: 4-{4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2H)-one, Rho-associated protein kinase 2, SULFATE ION
著者Muckelbauer, J.K.
登録日2023-03-06
公開日2023-05-10
最終更新日2023-05-17
実験手法X-RAY DIFFRACTION (2.71 Å)
主引用文献Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors.
Bioorg.Med.Chem.Lett., 88, 2023
4NGA
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BU of 4nga by Molmil
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
分子名称: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者Wei, A, Anumula, R.
登録日2013-11-01
公開日2014-01-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
ACS Med Chem Lett, 5, 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
分子名称: (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide, CALCIUM ION, Factor VIIa (Heavy Chain), ...
著者Wei, A, Anumula, R.
登録日2013-11-01
公開日2014-01-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design and Synthesis of Phenylpyrrolidine Phenylglycinamides As Highly Potent and Selective TF-FVIIa Inhibitors.
ACS Med Chem Lett, 5, 2014
4ISI
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BU of 4isi by Molmil
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
分子名称: (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide, CALCIUM ION, Factor VII heavy chain, ...
著者Wei, A.
登録日2013-01-16
公開日2013-02-27
最終更新日2013-03-06
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Design and synthesis of bicyclic pyrazinone and pyrimidinone amides as potent TF-FVIIa inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
7JOU
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BU of 7jou by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
分子名称: N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, Rho-associated protein kinase 1
著者Muckelbauer, J.K.
登録日2020-08-07
公開日2020-09-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.318 Å)
主引用文献Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Bioorg.Med.Chem.Lett., 30, 2020
7JOV
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CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, ...
著者Muckelbauer, J.K.
登録日2020-08-07
公開日2020-09-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.586 Å)
主引用文献Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Bioorg.Med.Chem.Lett., 30, 2020

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