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BDBM50239337 CHEMBL4072822

SMILES: Cl.Cl.Cl.Cl.CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCCCCNC(N)=N)c5OCCCCNC(N)=N)C(C)(C)C)c4OCCCCNC(N)=N)C(C)(C)C)c3OCCCCNC(N)=N)C(C)(C)C

InChI Key: InChIKey=BAXJHONNMJACGU-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50239337   
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))		BDBM50239337
PNG
(CHEMBL4072822)
Show SMILES Cl.Cl.Cl.Cl.CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCCCCNC(N)=N)c5OCCCCNC(N)=N)C(C)(C)C)c4OCCCCNC(N)=N)C(C)(C)C)c3OCCCCNC(N)=N)C(C)(C)C
Show InChI InChI=1S/C64H100N12O4/c1-61(2,3)49-33-41-29-43-35-50(62(4,5)6)37-45(54(43)78-26-18-14-22-74-58(67)68)31-47-39-52(64(10,11)12)40-48(56(47)80-28-20-16-24-76-60(71)72)32-46-38-51(63(7,8)9)36-44(55(46)79-27-19-15-23-75-59(69)70)30-42(34-49)53(41)77-25-17-13-21-73-57(65)66/h33-40H,13-32H2,1-12H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
PDB

UniProtKB/SwissProt

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PC sid
UniChem

Similars
Article
PubMed
n/an/a 200n/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