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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Toll-like receptor 4' and Ligand = 'BDBM50250405'   
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
Toll-like receptor 4


(Mus musculus)
BDBM50250405
PNG
(CHEMBL4065144)
Show SMILES Cn1c2ccccc2c2nc(NCCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C26H29N5O2/c1-30-21-15-9-8-14-20(21)23-24(30)25(33)31(19-12-6-3-7-13-19)26(29-23)27-17-16-22(32)28-18-10-4-2-5-11-18/h3,6-9,12-15,18H,2,4-5,10-11,16-17H2,1H3,(H,27,29)(H,28,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 h...


J Med Chem 60: 9142-9161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00797
BindingDB Entry DOI: 10.7270/Q2TQ63ZC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50250405
PNG
(CHEMBL4065144)
Show SMILES Cn1c2ccccc2c2nc(NCCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C26H29N5O2/c1-30-21-15-9-8-14-20(21)23-24(30)25(33)31(19-12-6-3-7-13-19)26(29-23)27-17-16-22(32)28-18-10-4-2-5-11-18/h3,6-9,12-15,18H,2,4-5,10-11,16-17H2,1H3,(H,27,29)(H,28,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 h...


J Med Chem 60: 9142-9161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00797
BindingDB Entry DOI: 10.7270/Q2TQ63ZC
More data for this
Ligand-Target Pair