变构激酶化合物库

Allosteric Kinase Library From Enamine

产品编号： EN1700

有效的激酶抑制剂的开发一直是药物研发中的长期挑战。通过对激酶抑制剂进行结构和机制的表征，可以提供通过靶向与ATP 结合口袋相邻或不相邻的结合口袋来开发特异性激酶抑制剂的新策略。异位激酶库包含4800个化合物，通过对接和可视化评估精心选择的分子。

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

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Product Description

Allosteric kinase inhibition is among the most promising and sensitive deactivation mechanism of kinase activity. Four type of possible allosteric kinase pockets were determined by now: 1) Myristoyl pocket; 2) Inhibitor binding mode that occupies part of binding pocket adjacent to the ATP-site; 3) PIF-pocket (regulatory site targeted); 4) pocket type I1/2 relatively allosteric regulators of kinases. All available PDB structures with kinase allosteric inhibitors were analyzed. Most representative structures were used for molecular docking calculation. General algorithm of library design represented on the scheme below:

变构激酶抑制是最有前景和敏感的激酶活性失活机制之一。到目前为止，已确定了四种可能的异位激酶口袋类型：1）肌醇化袋；2）占据与ATP位点相邻的部分结合口袋的抑制剂结合模式；3）PIF口袋（调节位点的靶点）；4）类型I1/2的相对异位激酶调节剂。分析了所有可用的具有激酶异位抑制剂的PDB结构。最具代表性的结构用于分子对接计算。下图展示了库设计的一般算法：

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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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