通用片段化合物库OA

OA General Fragments Library

产品编号： OA1000

OTAVAchemicals General Fragments Library 包含了13,685个化合物，它是根据普遍被接受的"Rule-of-Three"以及其他物理化学和结构性质设计而成的。化合物经过以下过滤：

- 分子量（MW）；

- 氢键供体数量≤ 3；

- 氢键受体数量≤ 4（增加受体数量以满足激酶结合药效团）；

- 可溶性，以计算得出的辛醇/水分配系数（cLogP）和水溶性的关系，即计算得出的水溶性（LogSW）> -5（高水溶性对于筛选特别是在高通量筛选中是必要的）；

- 旋转键数目≤ 3；

- 分子极性表面积（PSA < 80）。

从库中移除以下化合物：

1. 含有O、N、C、H、Br、I、Cl、F、S 或P 之外的原子的化合物；

2. 不含至少一个脂肪环或芳香环的化合物；

3. 含有超过4个卤素原子的化合物；

4. 含有反应性官能团，可能与目标蛋白质发生共价结合的风险；

5. 含有可能引起不良效应的官能团，例如致癌性、毒性、ADME 问题和假阳性。

所有化合物均有库存，可以进行精选提取。

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产品规格

技术资料

陶术生物化合物库目录(28.1MB)

库化合物信息

Excel

SDF

Compounds were filtered on molecular weight (MW );
- the number of H-bond donors ≤ 3; hydrophobicity as the calculated octanol/water partition coefficient (cLogP );
- the number of rotatable bonds ≤ 3; the number of H-bond acceptors ≤ 4 (the increased number of acceptors in the library was applied to satisfy a kinase binding pharmacophore);
molecular polar surface area (PSA < 80); calculated aqueous solubility (LogSW > -5) (high aqueous solubility is essential for practical reasons during screening particularly in HCS). The following compounds were REMOVED from the library:
- compounds containing an atom different to O, N, C, H, Br, I, Cl, F, S, or P;
- compounds that do not contain at least one aliphatic or aromatic ring;
- compounds containing more than 4 halogen atoms;
- compounds containing reactive functional groups bearing the risk of covalent binding to the target protein; (5)compounds containing functionalities that can cause undesirable effects such as: Cancerogenic, Toxicity, ADME problems, False positives All compounds are in stock, cherry-picking is available.

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化合物库组成

化合物库信息示例

Empty	1000025-07-9	1000413-72-8	229005-80-5	1000787-75-6	946387-07-1	1000998-59-3	1175526-27-8	1001288-58-9	1001350-96-4	1001404-83-6	Empty
Empty	Vadadustat	TAK875	TAK-779	Tegobuvir	RN-1734	BMS-687453	AM211	FT011	BMS754807	AAI101	Empty
Empty	1001625-82-6	1001645-58-4	1001753-24-7	1001908-89-9	1002304-34-8	1002-84-2	100291-86-9	100299-08-9	10030-52-1	10040-45-6	Empty
Empty	RPW-24	SRT1720 hydrochloride	INH6	SRT 2183	AMG208	Pentadecanoic acid	Apiopaeonoside	Pemirolast potassium	L-Anserine nitrate salt	Sodium Picosulfate	Empty
Empty	100427-26-7	1004316-88-4	10045-45-1	100462-37-1	1004990-28-6	100-51-6	1005-24-9	1005264-47-0	1005334-57-5	1005342-46-0	Empty
Empty	Lercanidipine	Cobicistat	1-Ethyl-2-benzimidazolinone	ROSIRIDIN	PF-AKT400	Benzyl alcohol	1-Methylnicotinamide chloride	MX69	CVT-10216	LCL161	Empty
Empty	1005491-05-3	100-55-0	1005504-62-0	1005883-72-6	100643-71-8	1007207-67-1	10075-50-0	1007647-73-5	100784-20-1	10083-24-6	Empty
Empty	Tirasemtiv	Roniacol	Rg3039	Z433927330	Desloratadine	CH5132799	5-Bromoindole	Smurf1-IN-A01	Halosulfuron-methyl	Piceatannol	Empty
Empty	100872-83-1	100874-08-6	1009119-64-5	1009119-65-6	100929-71-3	1009298-09-2	1009298-59-2	100929-99-5	1009734-33-1	10097-84-4	Empty
Empty	ML346	SB 4	Daclatasvir	Daclatasvir dihydrochloride	NADPH (tetracyclohexanamine)	AZD8055	Vistusertib	PAβN dihydrochloride	HZ1157	Rotundine	Empty
Empty	1009816-48-1	1009817-63-3	1009820-21-6	100986-85-4	101001-34-7	1010411-21-8	1010-60-2	1011244-68-0	1011301-27-1	1011529-10-4	Empty
Empty	Thiamet G	B-AP15	Silmitasertib	Levofloxacin	Pamicogrel	GSK369796 Dihydrochloride	2-Chloronaphthoquinone	TFAP	Tenovin3	Azvudine	Empty
Empty	101152-94-7	101155-02-6	1011557-82-6	1011-74-1	101-20-2	1012054-59-9	101-21-3	101-26-8	101303-98-4	1013101-36-4	Empty
Empty	Milnacipran hydrochloride	BW-A78U	Tenovin-6	DL-Normetanephrine hydrochloride	Triclocarban	CUDC101	Chlorpropham	Mestinon	Zacopride hydrochloride	PF04691502	Empty
Empty	101-31-5	1013-69-0	1013750-77-0	1013753-99-5	10138-52-0	1013920-15-4	1013937-63-7	1014691-61-2	101477-54-7	101494-95-5	Empty
Empty	L-Hyoscyamine	Noreugenin	ML-030	BC-1382	Gadolinium chloride	Vorolanib	VTP-27999 TFA	GSK0660	Lomerizine hydrochloride	8-CHLOROQUINAZOLIN-4(1H)-ONE	Empty

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