变构GPCR调节剂库

Allosteric GPCR Library From Enamine

产品编号： EN1600

变构GPCR 调节剂库包含14400个化合物。旨在发现新的异位调控配体。小分子对GPCR 的异位调控可以促使受体发生构象变化，通常在无明显效应的情况下，但在正位内源性配体存在时，对信号传导途径可以产生强烈的影响。另一方面，由难以处理的刺激引发的GPCR 可以通过异位调控进行调节，为这些目前无法攻克的靶点提供了新的机会。

在库的设计中，既使用了基于配体的方法，也使用了基于结构的方法。基于配体的方法依赖于使用具有高活性值的已知配体的参考集进行三维药效团搜索（来自ChEMBL 和BindingDB 的200多个化合物）。主要关注于已在药物发现中得到确认的B 类GPCR 的异位调节剂。使用参考化合物集创建了两个药效团模型，并使用活性和非活性配体的训练集进行验证。基于结构的方法应用于人类胰高血糖素受体（GCGR）和人类促肾上腺皮质激素释放因子1受体（CRF1R）。优化了5EE7和4K5Y PDB 条目中记录的相应蛋白质结构，并使用Glide（Schrödinger 软件）进行对接计算。与共结晶配体相比，至少具有50％的评分效力的化合物被选为命中物，并包括在目标集中：h-GCGR 集合- 200个化合物；h-CRF1R 集合- 7,200个化合物。

https://enamine.net/compound-libraries/targeted-libraries/gpcr-library/allosteric-gpcr-library

陶术生物的所有产品和服务仅用于科学研究，我们不为任何个人用途提供产品和服务。

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

Product Description

Both ligand- and structure-based methods were used in the design of the library. The ligand-based approach relied on using 3D pharmacophore search to the reference set of known ligands with high activity values (over 200 compounds from ChEMBL and BindingDB). The main emphasis has been done on allosteric modulators of class B GPCRs that are well established in drug discovery. Two pharmacophore models were created using the reference compounds sets and then validated with the training sets of actives and non-active ligands. A structure-based approach was applied to the human Glucagon receptor (GCGR) and human Corticotropin-releasing factor 1 receptor (CRF1R). The corresponding protein structures recorded in 5EE7 and 4K5Y PDB entries were optimized and used for the docking calculation with Glide (Schrödinger software). Compounds with at least 50% score-based efficacy as compared to the co-crystallized ligands were selected as hits and included in the targeted sets: h-GCGR set – 200 compounds; h-CRF1R set: 7 200 compounds.

化合物库定制

我们的化合物库可以灵活定制！了解更多

化合物库咨询

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

注册成功