BDBM50176504 (3S)-3-(6-(4-(6-chloropyrazin-2-ylamino)benzamido)-2-(thiophen-2-yl)hexanamido)-4-oxobutanoic acid::CHEMBL201910

SMILES: OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cncc(Cl)n2)cc1)c1cccs1)C=O

InChI Key: InChIKey=LVKZQUNYQKRPID-OYKVQYDMSA-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 = 50176504   

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))	BDBM50176504 ((3S)-3-(6-(4-(6-chloropyrazin-2-ylamino)benzamido)...) Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cncc(Cl)n2)cc1)c1cccs1)C=O Show InChI InChI=1S/C25H26ClN5O5S/c26-21-13-27-14-22(31-21)29-17-8-6-16(7-9-17)24(35)28-10-2-1-4-19(20-5-3-11-37-20)25(36)30-18(15-32)12-23(33)34/h3,5-9,11,13-15,18-19H,1-2,4,10,12H2,(H,28,35)(H,29,31)(H,30,36)(H,33,34)/t18-,19?/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	54	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