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BDBM50239341 CHEMBL4105554

SMILES: Cl.Cl.Cl.Cl.CCCCCCOc1c2Cc3cc(Cc4cc(NC(N)=N)cc(Cc5cc(NC(N)=N)cc(Cc1cc(NC(N)=N)c2)c5OCCCCCC)c4OCCCCCC)cc(NC(N)=N)c3

InChI Key: InChIKey=NZDWAYLBWAEDOA-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50239341   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50239341
PNG
(CHEMBL4105554)
Show SMILES Cl.Cl.Cl.Cl.CCCCCCOc1c2Cc3cc(Cc4cc(NC(N)=N)cc(Cc5cc(NC(N)=N)cc(Cc1cc(NC(N)=N)c2)c5OCCCCCC)c4OCCCCCC)cc(NC(N)=N)c3
Show InChI InChI=1S/C50H72N12O3/c1-4-7-10-13-16-63-44-34-20-32-19-33(23-40(22-32)59-47(51)52)21-35-27-42(61-49(55)56)29-37(45(35)64-17-14-11-8-5-2)25-39-31-43(62-50(57)58)30-38(46(39)65-18-15-12-9-6-3)24-36(44)28-41(26-34)60-48(53)54/h19,22-23,26-31H,4-18,20-21,24-25H2,1-3H3,(H4,51,52,59)(H4,53,54,60)(H4,55,56,61)(H4,57,58,62)
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Similars

Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



University of Milano-Bicocca

Curated by ChEMBL


Assay Description
Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling pre...


J Med Chem 60: 4882-4892 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00095
BindingDB Entry DOI: 10.7270/Q2C24ZJ0
More data for this
Ligand-Target Pair