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骨架多样性精选库包含 7162个独特分子,涵盖了 6941个结构相似性聚类簇和 3563个Bemis-Murcko框架。该库旨在为药物发现、化学信息学研究和分子库构建提供广泛且多样化的化学空间覆盖。通过精心设计和筛选,让整个库包含多种独特骨架结构的同时保持较小的规模,减少初期筛选的时间与成本,从而提高药物开发的效率和成功率。
骨架多样性精选库符合Lipinski规则,具备良好的成药潜力:
良好的溶解性质:
符合Veber规则,具有良好的口服生物利用度特性:
优异的结构多样性,两种多样性挑选方式,提升化合物库结构多样性:
Empty | 1477949-42-0 | 1815580-06-3 | 1450655-76-1 | 1628317-18-9 | 1857417-10-7 | 86361-55-9 | 937039-45-7 | 1346574-57-9 | 1206731-57-8 | 1913252-04-6 | Empty |
SantacruzaMate A | SKLB-23bb | CPI-169 racemate | MI-463 | MI-538 | Gnetol | Pimelic diphenylamide 106 | GSK126 | WT-161 | JQEZ5 | ||
Empty | 10356-76-0 | 1403254-99-8 | 149647-78-9 | 499-80-9 | 1628332-52-4 | 1872466-47-1 | 1857417-13-0 | 2361659-61-0 | 2463198-51-6 | 315698-07-8 | Empty |
5-Fluoro-2'-deoxycytidine | Tazemetostat | Vorinostat | lutidinic acid | GSK467 | CM-675 | MI-503 | AES-135 | HDAC-IN-40 | BRD 4354 | ||
Empty | 2098902-68-0 | 501-36-0 | 1423715-09-6 | 852475-26-4 | 1271738-62-5 | 946150-57-8 | 1883429-21-7 | 3565-26-2 | 1187075-34-8 | 1271738-59-0 | Empty |
KDM4D-IN-1 | Resveratrol | SP2509 | MC1568 | Menin-MLL inhibitor MI-2 | Remetinostat | BI-7273 | NSC 3852 | Resminostat hydrochloride | MI-3 | ||
Empty | 1001645-58-4 | 1093403-33-8 | 838-07-3 | 2196203-96-8 | 1259296-46-2 | 2102933-95-7 | 1620401-82-2 | 1396772-26-1 | 1146963-51-0 | 1357302-64-7 | Empty |
SRT1720 hydrochloride | SRT 2104 | 5-Methyl-2'-deoxycytidine | TH34 | MPI_5a | GSK-LSD1 dihydrochloride | UNC0379 | EPZ005687 | J-147 | OG-L002 | ||
Empty | 796-42-9 | 1403764-72-6 | 887686-02-4 | 849234-64-6 | 1271022-90-2 | 1314241-44-5 | 1105698-15-4 | 1869912-40-2 | 1636894-46-6 | 1431326-61-2 | Empty |
AS8351 | PFI-1 | OSS_128167 | BRD-6929 | BMS-911543 | UNC 669 | Salermide | AZD5153 6-Hydroxy-2-naphthoic acid | KA2507 | ORY1001 | ||
Empty | 1624117-53-8 | 1817802-18-8 | 1619994-68-1 | 199657-29-9 | 96017-59-3 | 1818-71-9 | 1184136-10-4 | 99873-43-5 | 440662-09-9 | 2126744-35-0 | Empty |
XY1 | MPT0B390 | GSK2801 | Givinostat hydrochloride | 2-hexyl-4-Pentynoic Acid | Crotonoside | UNC926 | Droxinostat | CeMMEC1 | SW-100 | ||
Empty | 1300031-52-0 | 2196-14-7 | 743420-02-2 | 1821-12-1 | 89412-79-3 | 1550053-02-5 | 1609389-52-7 | 1415800-43-9 | 652-37-9 | 1320288-17-2 | Empty |
GSK1324726A | 7,4'-Dihydroxyflavone | HDAC-IN-7 | 4-Phenylbutyric acid | Raddeanin A | BRD3308 | ACY-957 | UNC1215 | Acefylline | UNC0646 | ||
Empty | 1320288-19-4 | 1346572-63-1 | 537672-41-6 | 1619994-69-2 | 1260907-17-2 | 537034-17-6 | 535-96-6 | 1012054-59-9 | 2514-30-9 | 1252003-15-8 | Empty |
UNC 0631 | GSK503 | UF010 | Bromosporine | Molibresib | BML-210 | Marein | CUDC-101 | PBIT | Tubastatin A |