2Y82

Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs

2Y82 の概要

• エントリーDOI: 10.2210/pdb2y82/pdb
• 関連するPDBエントリー: 1C5M 1EZQ 1F0R 1F0S 1FAX 1FJS 1G2L 1G2M 1HCG 1IOE 1IQE 1IQF 1IQG 1IQH 1IQI 1IQJ 1IQK 1IQL 1IQM 1IQN 1KSN 1KYE 1LPG 1LPK 1LPZ 1LQD 1MQ5 1MQ6 1MSX 1NFU 1NFW 1NFX 1NFY 1NL8 1P0S 1V3X 1WU1 1XKA 1XKB 1Z6E 2BMG 2BOH 2BOK 2BQ6 2BQ7 2BQW 2CJI 2FZZ 2G00 2GD4 2J2U 2J34 2J38 2J4I 2J94 2J95 2JKH 2UWL 2UWO 2UWP 2VH0 2VH6 2VVC 2VVU 2VVV 2VWL 2VWM 2VWN 2VWO 2W26 2W3I 2W3K 2WYG 2WYJ 2XBV 2XBW 2XBX 2XBY 2XC0 2XC4 2XC5 2Y5F 2Y5G 2Y5H 2Y7X 2Y7Z 2Y80 2Y81
• 分子名称: ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE, ... (6 entities in total)
• 機能のキーワード: blood clotting, hydrolase, serine protease, blood coagulation
• 由来する生物種: HOMO SAPIENS (HUMAN); 詳細
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 44313.75

構造登録者

Young, R.J.,Adams, C.,Blows, M.,Brown, D.,Burns-Kurtis, C.L.,Chaudry, L.,Chan, C.,Convery, M.A.,Davies, D.E.,Exall, A.M.,Foster, G.,Harling, J.D.,Hortense, E.,Irving, W.R.,Irvine, S.,Jackson, S.,Kleanthous, S.,Pateman, A.J.,Patikis, A.N.,Roethka, T.J.,Senger, S.,Stelman, G.J.,Toomey, J.R.,West, R.I.,Whittaker, C.,Zhou, P.,Watson, N.S. (登録日: 2011-02-02, 公開日: 2011-03-16, 最終更新日: 2024-11-06)

主引用文献

Young, R.J.,Adams, C.,Blows, M.,Brown, D.,Burns-Kurtis, C.L.,Chan, C.,Chaudry, L.,Convery, M.A.,Davies, D.E.,Exall, A.M.,Foster, G.,Harling, J.D.,Hortense, E.,Irvine, S.,Irving, W.R.,Jackson, S.,Kleanthous, S.,Pateman, A.J.,Patikis, A.N.,Roethka, T.J.,Senger, S.,Stelman, G.J.,Toomey, J.R.,West, R.I.,Whittaker, C.,Zhou, P.,Watson, N.S.
Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs.
Bioorg.Med.Chem.Lett., 21:1582-, 2011

PubMed Abstract: The rational design, syntheses and evaluation of potent sulfonamidopyrrolidin-2-one-based factor Xa inhibitors incorporating aminoindane and phenylpyrrolidine P4 motifs are described. These series delivered highly potent anticoagulant compounds with excellent oral pharmacokinetic profiles; however, significant time dependant P450 inhibition was an issue for the aminoindane series, but this was not observed with the phenylpyrrolidine motif, which produced candidate quality molecules with potential for once-daily oral dosing in humans.

PubMed: 21349710
DOI: 10.1016/J.BMCL.2011.01.131

実験手法

X-RAY DIFFRACTION (2.2 Å)