Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Toll-like receptor 4' and Ligand = 'BDBM50029087'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Toll-like receptor 4 (Mus musculus)	BDBM50029087 (CHEMBL3360819) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C52H92N2O15S2/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2/h37-38,45-52H,7-36,53-54H2,1-6H3/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029087 (CHEMBL3360819) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C52H92N2O15S2/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2/h37-38,45-52H,7-36,53-54H2,1-6H3/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029087 (CHEMBL3360819) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C52H92N2O15S2/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2/h37-38,45-52H,7-36,53-54H2,1-6H3/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Sevilla Curated by ChEMBL					Assay Description Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...				J Med Chem 57: 9105-23 (2014) Article DOI: 10.1021/jm501182w BindingDB Entry DOI: 10.7270/Q2MK6FG0
					More data for this Ligand-Target Pair