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2CJI
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BU of 2cji by Molmil
Crystal structure of a Human Factor Xa inhibitor complex
分子名称: 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Watson, N.S, Campbell, M, Chan, C, Convery, M.A, Hamblin, J.N, Kelly, H.A, King, N.P, Mason, A.M, Mitchell, C, Patel, V.K, Senger, S, Shah, G.P, Weston, H.E, Whitworth, C, Young, R.J.
登録日2006-04-03
公開日2006-05-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors
Bioorg.Med.Chem.Lett., 16, 2006
2J94
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BU of 2j94 by Molmil
CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
分子名称: 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE, CALCIUM ION, COAGULATION FACTOR X
著者Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P.
登録日2006-11-02
公開日2007-03-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
2J95
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
分子名称: 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ...
著者Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P.
登録日2006-11-02
公開日2007-03-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
4AWI
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BU of 4awi by Molmil
Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 inhibitor.
分子名称: MITOGEN-ACTIVATED PROTEIN KINASE 8, N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide, SULFATE ION
著者Chung, C, Vicentini, G, Liddle, J, Bamborough, P.
登録日2012-06-03
公開日2013-05-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献4-Phenyl-7-Azaindoles as Potent, Selective and Bioavailable Ikk2 Inhibitors Demonstrating Good in Vivo Efficacy.
Bioorg.Med.Chem.Lett., 22, 2012
4Y76
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BU of 4y76 by Molmil
Factor Xa complex with GTC000401
分子名称: CALCIUM ION, Coagulation factor X, N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
著者Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S.
登録日2015-02-13
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
J. Med. Chem., 50, 2007
4Y79
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BU of 4y79 by Molmil
Factor Xa complex with GTC000406
分子名称: (E)-2-(4-chlorophenyl)-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}ethenesulfonamide, CALCIUM ION, Coagulation factor X, ...
著者Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S.
登録日2015-02-13
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides.
J. Med. Chem., 50, 2007
6HR2
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BU of 6hr2 by Molmil
Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA4 and pVHL:ElonginC:ElonginB
分子名称: (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
著者Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A.
登録日2018-09-26
公開日2019-06-12
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
6HAY
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BU of 6hay by Molmil
Crystal structure of PROTAC 1 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
分子名称: (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A.
登録日2018-08-09
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
6HAZ
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BU of 6haz by Molmil
Crystal structure of the bromodomain of human SMARCA2 in complex with SMARCA-BD ligand
分子名称: 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Probable global transcription activator SNF2L2, ZINC ION
著者Bader, G, Steurer, S, Weiss-Puxbaum, A, Zoephel, A, Roy, M, Ciulli, A.
登録日2018-08-09
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
8QW7
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BU of 8qw7 by Molmil
Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
分子名称: (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Zollman, D, Farnaby, W, Ciulli, A.
登録日2023-10-18
公開日2023-12-06
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QU8
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BU of 8qu8 by Molmil
PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1
分子名称: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Cullin-2, E3 ubiquitin-protein ligase RBX1, ...
著者Fischer, G, Peter, D, Arce-Solano, S.
登録日2023-10-14
公開日2023-12-06
最終更新日2024-01-24
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QVU
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BU of 8qvu by Molmil
Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex
分子名称: (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Wijaya, A.J, Zollman, D, Farnaby, W, Ciulli, A.
登録日2023-10-18
公開日2023-12-06
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QUG
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BU of 8qug by Molmil
KRAS-G12C in Complex with Compound 1
分子名称: (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Fischer, G, Kratochvil, B.
登録日2023-10-16
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
8QW6
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BU of 8qw6 by Molmil
Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB
分子名称: (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Zollman, D, Farnaby, W, Ciulli, A.
登録日2023-10-18
公開日2023-12-06
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Targeting cancer with small molecule pan-KRAS degraders
Biorxiv, 2023
6HAX
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BU of 6hax by Molmil
Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
分子名称: (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A.
登録日2018-08-09
公開日2019-06-12
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
4Y7B
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BU of 4y7b by Molmil
Factor Xa complex with GTC000441
分子名称: 6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide, CALCIUM ION, Coagulation factor X
著者Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S.
登録日2015-02-13
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Factor Xa complex with GTC000441
to be published
7Z6L
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BU of 7z6l by Molmil
Crystal structure of PROTAC 5 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
分子名称: (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Roy, M.J, Bader, G, Farnaby, W, Ciulli, A.
登録日2022-03-12
公開日2022-09-07
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo.
Nat Commun, 13, 2022
7Z77
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BU of 7z77 by Molmil
Crystal structure of compound 6 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
分子名称: (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Bader, G, Boettcher, J, Wolkerstorfer, B.
登録日2022-03-15
公開日2022-09-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo.
Nat Commun, 13, 2022
4Y71
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Factor Xa complex with GTC000398
分子名称: 6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide, CALCIUM ION, Coagulation factor X
著者Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S.
登録日2015-02-13
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Factor Xa complex with GTC000398
To be Published
4Y7A
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Factor Xa complex with GTC000422
分子名称: CALCIUM ION, Coagulation factor X, MAGNESIUM ION, ...
著者Convery, M.A, Young, R.J, Senger, S, Hamblin, J.N, Chan, C, Toomey, J.R, Watson, N.S.
登録日2015-02-13
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Factor Xa complex with GTC000422
to be published
7Z76
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Crystal structure of compound 10 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
分子名称: (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Bader, G, Boettcher, J, Wolkerstorfer, B.
登録日2022-03-15
公開日2022-09-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo.
Nat Commun, 13, 2022
7Z78
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Crystal structure of compound 4 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB
分子名称: 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one, Probable global transcription activator SNF2L2, ZINC ION
著者Bader, G, Boettcher, J, Wolkerstorfer, B.
登録日2022-03-15
公開日2022-09-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo.
Nat Commun, 13, 2022
2J38
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
分子名称: 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Senger, S, Convery, M.A, Chan, C, Watson, N.S.
登録日2006-08-18
公開日2006-09-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
2J34
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CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX
分子名称: 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ...
著者Senger, S, Convery, M.A, Chan, C, Watson, N.S.
登録日2006-08-18
公開日2006-09-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006

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