FBDD 方法的前提是建立高品质的片段库,片段分子往往需要满足“三规则”,分子量小于300,氢键供体和受体不超过3,可旋转键数目不超过3,cLogP 小于3。高溶解性片段库按照“三规则”建立,绝大部分片段分子量小于300,氢键供体与受体数量均不高于3,且每个片段均测试过溶解度:DMSO (200 mM)与 PBS(1 mM )。
Empty | 99-94-5 | 99-92-3 | 99902-72-4 | 99-88-7 | 99727-20-5 | 99-36-5 | 99347-30-5 | 99186-25-1 | 99169-50-3 | 99155-80-3 | Empty |
p-Toluic Acid | Compound Fr13850 | Compound Fr12834 | Compound Fr13988 | Compound Fr12916 | Compound Fr14203 | Compound Fr12930 | Compound Fr12845 | Compound Fr12361 | Compound Fr13475 | ||
Empty | 99-05-8 | 99-03-6 | 98-98-6 | 98-78-2 | 98634-00-5 | 98557-04-1 | 98-55-5 | 98-53-3 | 98-17-9 | 98-10-2 | Empty |
Compound PDK0420 | Compound Fr14102 | PCL 016 | Compound Fr14341 | Compound Fr13397 | Compound Fr13595 | α-Terpineol | Compound Fr13989 | Compound Fr13962 | Benzenesulfonamide | ||
Empty | 98061-39-3 | 97-99-4 | 97509-75-6 | 97339-02-1 | 97108-50-4 | 97051-69-9 | 960079-47-4 | 95962-95-1 | 959575-13-4 | 959236-70-5 | Empty |
Compound Fr12515 | Compound Fr14057 | Compound Fr14099 | Compound Fr13555 | Compound Fr14488 | Compound Fr13290 | Compound FL0236 | Compound Fr13998 | Compound Fr14433 | Compound FL0085 | ||
Empty | 958443-40-8 | 958443-30-6 | 957957-33-4 | 957942-34-6 | 95727-77-8 | 95725-34-1 | 955-53-3 | 95539-61-0 | 95533-25-8 | 954525-80-5 | Empty |
Compound Fr13103 | Compound Fr13074 | Compound Fr14385 | Compound Fr13590 | Compound Fr12494 | Compound Fr13539 | Compound Fr13570 | Compound Fr12759 | Compound FL0161 | Compound Fr12286 | ||
Empty | 95373-40-3 | 953409-00-2 | 95337-78-3 | 952182-05-7 | 95-17-0 | 951624-83-2 | 95-14-7 | 95-13-6 | 95-11-4 | 950603-22-2 | Empty |
Compound Fr13540 | Compound Fr12436 | Compound Fr12561 | Compound FL0103 | Compound Fr13657 | Compound Fr12156 | Compound Fr14034 | Indene | Compound Fr14051 | Compound Fr13681 | ||
Empty | 950603-21-1 | 950603-17-5 | 949922-52-5 | 949-69-9 | 946713-86-6 | 94-64-4 | 946409-37-6 | 946409-08-1 | 945217-60-7 | 944685-55-6 | Empty |
Compound Fr13795 | Compound Fr12315 | Compound FL0114 | Compound Fr13034 | Compound Fr12496 | N-(2-CHLOROBENZYL)-N-METHYLAMINE | Compound Fr16637 | Compound Fr12347 | Compound FL0199 | Compound Fr13262 | ||
Empty | 944450-90-2 | 944450-84-4 | 94-26-8 | 942-24-5 | 941678-49-5 | 94-09-7 | 94-08-6 | 94015-05-1 | 93983-13-2 | 93-98-1 | Empty |
Compound Fr12926 | Compound Fr13400 | Butylparaben | Methyl indole-3-carboxylate | Ruxolitinib | Benzocaine | Compound Fr14017 | Compound Fr13728 | Compound Fr12975 | Compound PDK0404 | ||
Empty | 939801-34-0 | 939-23-1 | 937796-07-1 | 937795-86-3 | 93680-80-9 | 936-44-7 | 936083-53-3 | 936083-51-1 | 936083-46-4 | 936083-43-1 | Empty |
Compound FL0243 | Compound Fr14012 | Compound Fr13258 | Compound Fr12753 | Compound Fr12278 | 3-PHENYLPYRROLIDINE | Compound Fr12994 | Compound Fr13503 | Compound Fr12482 | Compound Fr12861 |