BindingDB logo
myBDB logout

null

SMILES: [H][C@@]12[C@@H]([C@@H](CCCC)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1

InChI Key: InChIKey=PYYHPLBKCSJFLN-FHJKJHCTSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50011384   
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
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50011384
PNG
(CHEMBL3261036)
Show SMILES [H][C@@]12[C@@H]([C@@H](CCCC)[C@]1([H])C(C)(C)Oc1c2c(=O)[nH]c2ccccc12)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C29H35NO5/c1-7-8-11-18-22(16-14-20(32-4)27(34-6)21(15-16)33-5)23-24-26(35-29(2,3)25(18)23)17-12-9-10-13-19(17)30-28(24)31/h9-10,12-15,18,22-23,25H,7-8,11H2,1-6H3,(H,30,31)/t18-,22-,23+,25+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 2.00E+3n/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant TLR4 expressed in HEK293 cells by SEAP reporter assay

J Med Chem 57: 1252-75 (2014)


Article DOI: 10.1021/jm401321v
BindingDB Entry DOI: 10.7270/Q2N01823
More data for this
Ligand-Target Pair