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Compile Data Set for Download or QSAR

Found 3 hits from Blood Transfusion Centre of Slovenia   
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)
BDBM50443421
PNG
(CHEMBL3087263)
Show SMILES COc1ccc(O)c(c1)C(=O)c1cnc(N=C(N)Nc2ccc(F)cc2)nc1
Show InChI InChI=1S/C19H16FN5O3/c1-28-14-6-7-16(26)15(8-14)17(27)11-9-22-19(23-10-11)25-18(21)24-13-4-2-12(20)3-5-13/h2-10,26H,1H3,(H3,21,22,23,24,25)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.66E+4n/an/an/an/an/an/a



Blood Transfusion Centre of Slovenia

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in LPS-stimulated HEK293 cells co-expressing MDM2 and CD14 after 2 hrs by SEAP assay


Eur J Med Chem 70: 393-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.019
BindingDB Entry DOI: 10.7270/Q2HQ41CC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens)
BDBM50443420
PNG
(CHEMBL3087262)
Show SMILES Cc1ccccc1Nc1nc(N)nc(CN2CCC[C@@H]2c2nc3ccccc3s2)n1
Show InChI InChI=1S/C22H23N7S/c1-14-7-2-3-8-15(14)25-22-27-19(26-21(23)28-22)13-29-12-6-10-17(29)20-24-16-9-4-5-11-18(16)30-20/h2-5,7-9,11,17H,6,10,12-13H2,1H3,(H3,23,25,26,27,28)/t17-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.41E+4n/an/an/an/an/an/a



Blood Transfusion Centre of Slovenia

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in LPS-stimulated HEK293 cells co-expressing MDM2 and CD14 after 2 hrs by SEAP assay


Eur J Med Chem 70: 393-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.019
BindingDB Entry DOI: 10.7270/Q2HQ41CC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens)
BDBM50443419
PNG
(CHEMBL3087261)
Show SMILES CN(CC(=O)Nc1ccc(cc1)N1CCOCC1)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C26H27N5O3S/c1-30(16-23(32)27-19-7-9-20(10-8-19)31-11-13-34-14-12-31)15-22-28-25(33)24-21(17-35-26(24)29-22)18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,27,32)(H,28,29,33)
PDB
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KEGG

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.68E+5n/an/an/an/an/an/a



Blood Transfusion Centre of Slovenia

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in LPS-stimulated HEK293 cells co-expressing MDM2 and CD14 after 2 hrs by SEAP assay


Eur J Med Chem 70: 393-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.019
BindingDB Entry DOI: 10.7270/Q2HQ41CC
More data for this
Ligand-Target Pair