BDBM50176495 (3S)-4-oxo-3-(2-phenyl-6-(4-(quinoxalin-2-ylamino)benzamido)hexanamido)butanoic acid::CHEMBL444088

SMILES: OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1)C=O

InChI Key: InChIKey=IHGYJUPOMPADCY-SKCDSABHSA-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 = 50176495   

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))	BDBM50176495 ((3S)-4-oxo-3-(2-phenyl-6-(4-(quinoxalin-2-ylamino)...) Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1)C=O Show InChI InChI=1S/C31H31N5O5/c37-20-24(18-29(38)39)35-31(41)25(21-8-2-1-3-9-21)10-6-7-17-32-30(40)22-13-15-23(16-14-22)34-28-19-33-26-11-4-5-12-27(26)36-28/h1-5,8-9,11-16,19-20,24-25H,6-7,10,17-18H2,(H,32,40)(H,34,36)(H,35,41)(H,38,39)/t24-,25?/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	5	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