BDBM50176513 (3S)-4-oxo-3-(6-(4-(pyrazin-2-ylamino)benzamido)-2-(thiophen-2-yl)hexanamido)butanoic acid::CHEMBL382814

SMILES: OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnccn2)cc1)c1cccs1)C=O

InChI Key: InChIKey=SIAQZPYROUYFJA-XJDOXCRVSA-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 = 50176513   

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))	BDBM50176513 ((3S)-4-oxo-3-(6-(4-(pyrazin-2-ylamino)benzamido)-2...) Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnccn2)cc1)c1cccs1)C=O Show InChI InChI=1S/C25H27N5O5S/c31-16-19(14-23(32)33)30-25(35)20(21-5-3-13-36-21)4-1-2-10-28-24(34)17-6-8-18(9-7-17)29-22-15-26-11-12-27-22/h3,5-9,11-13,15-16,19-20H,1-2,4,10,14H2,(H,27,29)(H,28,34)(H,30,35)(H,32,33)/t19-,20?/m0/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	100	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