ChemComp-RRC: R-ROSCOVITINE

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: RRC
• 名称: 名称: R-roscovitine / 日化辞名称: ロスコビチン

ウィキペディア

ウィキペディア - Seliciclib: Seliciclib is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors that preferentially inhibit multiple enzyme targets including CDK2, CDK7 and CDK9, which alter the growth phase or state within the cell cycle of treated cells. Seliciclib is being developed by Cyclacel.This is a phase II, dose ranging, multicenter, randomized, double-blind, placebo-controlled study.

The aim of this study is to assess the safety of increasing doses of roscovitine administered orally for 4 cycles of 4 consecutive days (treatment "on") separated by a 3 days treatment free period (treatment "off") in adult CF subjects with Cystic Fibrosis carrying 2 Cystic Fibrosis causing mutations with at least one F508del-CFTR mutation and chronically infected with Pseudomonas aeruginosa.

This study involved 36 Cystic Fibrosis patients: 24 treated and 12 controls.

Seliciclib is being researched for the treatment of non-small cell lung cancer (NSCLC), Cushing's disease, leukemia, HIV infection, Parkinson's disease, herpes simplex infection, cystic fibrosis and the mechanisms of chronic inflammation disorders.

Seliciclib is a 2,6,9-substituted purine analog...

• コメント: 阻害剤*YM

Chemical information

組成

組成式: C₁₉H₂₆N₆O / 原子数: 52 / 化学式量: 354.449 / 形式電荷: 0

その他

1unl

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: RRC / モデル座標のPDB-ID: 1UNL

履歴

作成	2003年9月9日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 日化辞 / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
• CACTVS 3.341: CC[CH](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
• OpenEye OEToolkits 1.5.0: CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3

SMILES CANONICAL

• CACTVS 3.341: CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
• OpenEye OEToolkits 1.5.0: CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3

InChI

• InChI 1.03: InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

InChIKey

• InChI 1.03: BTIHMVBBUGXLCJ-OAHLLOKOSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
• OpenEye OEToolkits 1.5.0: (2R)-2-[[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

PDBエントリ

全6件を表示しています

PDB-1unl:
Structural mechanism for the inhibition of CD5-p25 from the roscovitine, aloisine and indirubin.

PDB-1ygk:
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives

PDB-2a4l:
Human cyclin-dependent kinase 2 in complex with roscovitine

PDB-3ddq:
Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor roscovitine

PDB-8bu9:
Structure of DDB1 bound to roscovitine-engaged CDK12-cyclin K

PDB-8fp0:
Ternary complex of CDK2 with small molecule ligands TW8672 and Roscovitine