BDBM50029088 CHEMBL3360820

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

InChI Key: InChIKey=KDCKBLTYLFMMIQ-VGDWLRJQSA-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 = 50029088   

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))	BDBM50029088 (CHEMBL3360820) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C60H102N12O15S2/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/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	5.00E+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)	BDBM50029088 (CHEMBL3360820) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C60H102N12O15S2/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/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	600	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))	BDBM50029088 (CHEMBL3360820) Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r| Show InChI InChI=1S/C60H102N12O15S2/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/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 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