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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sodium channel protein type 9 subunit alpha' and Ligand = 'BDBM50459974'   
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 9 subunit alpha


(Homo sapiens (Human))
BDBM50459974
PNG
(CHEMBL4228162)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N3)NC2=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O |r|
Show InChI InChI=1S/C170H271N53O46S6/c1-13-86(9)133(136(181)237)221-147(248)105(50-52-126(178)230)200-149(250)109(64-91-70-188-95-39-20-18-37-93(91)95)204-142(243)99(43-24-29-55-173)197-159(260)120-79-273-274-81-122-163(264)217-121-80-272-270-77-118(192-129(233)69-176)158(259)202-106(61-83(3)4)138(239)190-72-130(234)219-134(87(10)14-2)166(267)208-108(63-90-35-16-15-17-36-90)148(249)194-97(41-22-27-53-171)139(240)191-88(11)137(238)214-119(161(262)209-113(67-128(180)232)168(269)223-60-34-48-124(223)164(265)213-117(76-227)156(257)206-111(66-127(179)231)151(252)207-112(68-131(235)236)152(253)199-104(145(246)215-122)49-51-125(177)229)78-271-275-82-123(218-165(266)132(85(7)8)220-153(254)107(62-84(5)6)203-141(242)98(42-23-28-54-172)195-154(255)114(73-224)211-157(258)116(75-226)210-144(245)100(198-160(121)261)44-25-30-56-174)162(263)212-115(74-225)155(256)196-102(46-32-58-186-169(182)183)140(241)193-101(45-26-31-57-175)146(247)222-135(89(12)228)167(268)201-103(47-33-59-187-170(184)185)143(244)205-110(150(251)216-120)65-92-71-189-96-40-21-19-38-94(92)96/h15-21,35-40,70-71,83-89,97-124,132-135,188-189,224-228H,13-14,22-34,41-69,72-82,171-176H2,1-12H3,(H2,177,229)(H2,178,230)(H2,179,231)(H2,180,232)(H2,181,237)(H,190,239)(H,191,240)(H,192,233)(H,193,241)(H,194,249)(H,195,255)(H,196,256)(H,197,260)(H,198,261)(H,199,253)(H,200,250)(H,201,268)(H,202,259)(H,203,242)(H,204,243)(H,205,244)(H,206,257)(H,207,252)(H,208,267)(H,209,262)(H,210,245)(H,211,258)(H,212,263)(H,213,265)(H,214,238)(H,215,246)(H,216,251)(H,217,264)(H,218,266)(H,219,234)(H,220,254)(H,221,248)(H,222,247)(H,235,236)(H4,182,183,186)(H4,184,185,187)/t86-,87-,88-,89+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,132-,133-,134-,135-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Peptides International, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells at -80 mV holding potential by QPatch assay


Bioorg Med Chem 26: 2738-2758 (2018)


Article DOI: 10.1016/j.bmc.2017.09.029
BindingDB Entry DOI: 10.7270/Q2Q52S8Q
More data for this
Ligand-Target Pair