BDBM50501890 CHEMBL4578588

SMILES: [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c2cc(-[#8]S([#8-])(=O)=O)cc3oc(-c4ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c4)c(-[#8]S([#8-])(=O)=O)c(=O)c23)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O

InChI Key: InChIKey=MKTXCRWUBXWUPJ-UHFFFAOYSA-F

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 = 50501890   

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
Leukocyte elastase (Homo sapiens (Human))	BDBM50501890 (CHEMBL4578588) Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c2cc(-[#8]S([#8-])(=O)=O)cc3oc(-c4ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c4)c(-[#8]S([#8-])(=O)=O)c(=O)c23)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O Show InChI InChI=1S/C35H28O38S8/c36-30-28-24(12-18(66-74(38,39)40)14-26(28)64-32(34(30)72-80(56,57)58)16-4-6-20(68-76(44,45)46)22(10-16)70-78(50,51)52)62-8-2-1-3-9-63-25-13-19(67-75(41,42)43)15-27-29(25)31(37)35(73-81(59,60)61)33(65-27)17-5-7-21(69-77(47,48)49)23(11-17)71-79(53,54)55/h4-7,10-15H,1-3,8-9H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-8	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition				J Med Chem 62: 5501-5511 (2019) Article DOI: 10.1021/acs.jmedchem.9b00379
					More data for this Ligand-Target Pair