BDBM50176516 (S)-4-oxo-3-(7-oxo-7-(4-(quinoxalin-2-ylamino)phenylamino)heptanamido)butanoic acid::CHEMBL201919

SMILES: OC(=O)C[C@H](NC(=O)CCCCCC(=O)Nc1ccc(Nc2cnc3ccccc3n2)cc1)C=O

InChI Key: InChIKey=BEXIKKWZIIPBHB-IBGZPJMESA-N

Data: 1 KI

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 = 50176516   

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
Caspase-1 (Homo sapiens (Human))	BDBM50176516 ((S)-4-oxo-3-(7-oxo-7-(4-(quinoxalin-2-ylamino)phen...) Show SMILES OC(=O)C[C@H](NC(=O)CCCCCC(=O)Nc1ccc(Nc2cnc3ccccc3n2)cc1)C=O Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-25(34)35)29-24(33)9-3-1-2-8-23(32)28-18-12-10-17(11-13-18)27-22-15-26-20-6-4-5-7-21(20)30-22/h4-7,10-13,15-16,19H,1-3,8-9,14H2,(H,27,30)(H,28,32)(H,29,33)(H,34,35)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase 1				Bioorg Med Chem Lett 16: 559-62 (2005) Article DOI: 10.1016/j.bmcl.2005.10.048 BindingDB Entry DOI: 10.7270/Q2251HRD
					More data for this Ligand-Target Pair