BDBM50029086 CHEMBL3360816

SMILES: Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC

InChI Key: InChIKey=TYKDTFYUYACZIR-UKLTUOPVSA-N

Data: 3 IC50

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 3 hits for monomerid = 50029086   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Toll-like receptor 4 (Homo sapiens (Human))	BDBM50029086 (CHEMBL3360816) Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C34H65N5O8S2/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48)/t26-,30-,31+,32-,33+/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/a	n/a	3.70E+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/MD-2/CD14 (Mus musculus)	BDBM50029086 (CHEMBL3360816) Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C34H65N5O8S2/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48)/t26-,30-,31+,32-,33+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	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))	BDBM50029086 (CHEMBL3360816) Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C34H65N5O8S2/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48)/t26-,30-,31+,32-,33+/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/a	n/a	3.90E+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