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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sodium channel protein type 7 subunit alpha' and Ligand = 'BDBM50505258'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium channel protein type 7 subunit alpha


(Homo sapiens (Human))		BDBM50505258
PNG
(CHEMBL4588728)
Show SMILES CSCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC3=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2)NC(=O)[C@@H](N)CC(O)=O |r|
Show InChI InChI=1S/C183H265N49O54S8/c1-93(2)69-120-151(255)198-85-139(238)203-132-86-289-292-89-135-178(282)212-116(54-56-140(239)240)160(264)205-112(42-22-27-63-187)158(262)222-129(79-144(247)248)169(273)211-117(55-57-141(241)242)161(265)223-131(81-146(251)252)171(275)229-137(179(283)230-136(177(281)209-113(43-23-28-64-188)157(261)221-127(167(271)216-120)76-103-83-194-92-200-103)90-293-291-88-134(226-150(254)107(189)77-142(243)244)176(280)210-115(45-30-66-196-183(192)193)159(263)218-122(73-100-46-50-104(235)51-47-100)164(268)214-119(59-68-288-7)163(267)217-121(70-97-31-11-8-12-32-97)152(256)199-84-138(237)202-128(78-143(245)246)168(272)228-135)91-294-290-87-133(227-165(269)123(74-101-48-52-105(236)53-49-101)219-156(260)111(41-21-26-62-186)206-162(266)118(58-67-287-6)213-154(258)109(39-19-24-60-184)204-155(259)114(44-29-65-195-182(190)191)207-153(257)110(208-175(132)279)40-20-25-61-185)174(278)201-94(3)149(253)215-126(75-102-82-197-108-38-18-17-37-106(102)108)166(270)224-130(80-145(249)250)170(274)220-124(71-98-33-13-9-14-34-98)172(276)231-147(95(4)233)180(284)225-125(72-99-35-15-10-16-36-99)173(277)232-148(96(5)234)181(285)286/h8-18,31-38,46-53,82-83,92-96,107,109-137,147-148,197,233-236H,19-30,39-45,54-81,84-91,184-189H2,1-7H3,(H,194,200)(H,198,255)(H,199,256)(H,201,278)(H,202,237)(H,203,238)(H,204,259)(H,205,264)(H,206,266)(H,207,257)(H,208,279)(H,209,281)(H,210,280)(H,211,273)(H,212,282)(H,213,258)(H,214,268)(H,215,253)(H,216,271)(H,217,267)(H,218,263)(H,219,260)(H,220,274)(H,221,261)(H,222,262)(H,223,265)(H,224,270)(H,225,284)(H,226,254)(H,227,269)(H,228,272)(H,229,275)(H,230,283)(H,231,276)(H,232,277)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,285,286)(H4,190,191,195)(H4,192,193,196)/t94-,95+,96+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,147-,148-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
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Article
PubMed
n/an/a 0.900n/an/an/an/an/an/a



SiteOne Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay

J Med Chem 62: 8695-8710 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01906
BindingDB Entry DOI: 10.7270/Q2M90CZD
More data for this
Ligand-Target Pair