BDBM50427851 CHEMBL2326347

SMILES: COc1cc(ccc1OS(O)(=O)=O)-c1nc2ccccc2c(=O)n1CCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2cccc(OS(O)(=O)=O)c2)nn1

InChI Key: InChIKey=PXNXXFFAESQTTB-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50427851   

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
Coagulation factor XI (Homo sapiens (Human))	BDBM50427851 (CHEMBL2326347) Show SMILES COc1cc(ccc1OS(O)(=O)=O)-c1nc2ccccc2c(=O)n1CCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2cccc(OS(O)(=O)=O)c2)nn1 Show InChI InChI=1S/C36H31N7O11S2/c1-52-32-20-24(15-16-31(32)54-56(49,50)51)33-37-29-13-4-2-11-27(29)35(44)42(33)18-7-6-17-41-21-25(39-40-41)22-43-34(38-30-14-5-3-12-28(30)36(43)45)23-9-8-10-26(19-23)53-55(46,47)48/h2-5,8-16,19-21H,6-7,17-18,22H2,1H3,(H,46,47,48)(H,49,50,51)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Inhibition of human factor 11a using S2366 as substrate after 10 mins by spectrophotometry				J Med Chem 56: 2415-28 (2013) Article DOI: 10.1021/jm301757v BindingDB Entry DOI: 10.7270/Q27M0989
					More data for this Ligand-Target Pair