BDBM50029089 CHEMBL3360821

SMILES: Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC

InChI Key: InChIKey=BIIAEYUIVHRQRR-PKEULKRTSA-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 = 50029089   

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))	BDBM50029089 (CHEMBL3360821) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C62H110N12O15/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/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	600	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)	BDBM50029089 (CHEMBL3360821) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C62H110N12O15/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/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	200	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))	BDBM50029089 (CHEMBL3360821) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C62H110N12O15/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/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	200	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