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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 = 'BDBM50250438'   
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


(Homo sapiens (Human))
BDBM50250438
PNG
(CHEMBL4079815)
Show SMILES Cn1c2ccc(NC(=O)c3ccccc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C32H31N5O3S/c1-36-26-18-17-23(34-30(39)21-11-5-2-6-12-21)19-25(26)28-29(36)31(40)37(24-15-9-4-10-16-24)32(35-28)41-20-27(38)33-22-13-7-3-8-14-22/h2,4-6,9-12,15-19,22H,3,7-8,13-14,20H2,1H3,(H,33,38)(H,34,39)
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MMDB

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KEGG

UniProtKB/SwissProt

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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
Toll-like receptor 4


(Mus musculus)
BDBM50250438
PNG
(CHEMBL4079815)
Show SMILES Cn1c2ccc(NC(=O)c3ccccc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C32H31N5O3S/c1-36-26-18-17-23(34-30(39)21-11-5-2-6-12-21)19-25(26)28-29(36)31(40)37(24-15-9-4-10-16-24)32(35-28)41-20-27(38)33-22-13-7-3-8-14-22/h2,4-6,9-12,15-19,22H,3,7-8,13-14,20H2,1H3,(H,33,38)(H,34,39)
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