BDBM50176498 (S)-4-oxo-3-(2-(5-((4-(quinoxalin-2-ylamino)benzamido)methyl)thiophen-2-yl)acetamido)butanoic acid::CHEMBL202254

SMILES: OC(=O)C[C@H](NC(=O)Cc1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1)C=O

InChI Key: InChIKey=DZIZVSSVDZOQLR-SFHVURJKSA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50176498   

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))	BDBM50176498 ((S)-4-oxo-3-(2-(5-((4-(quinoxalin-2-ylamino)benzam...) Show SMILES OC(=O)C[C@H](NC(=O)Cc1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1)C=O Show InChI InChI=1S/C26H23N5O5S/c32-15-18(11-25(34)35)30-24(33)12-19-9-10-20(37-19)13-28-26(36)16-5-7-17(8-6-16)29-23-14-27-21-3-1-2-4-22(21)31-23/h1-10,14-15,18H,11-13H2,(H,28,36)(H,29,31)(H,30,33)(H,34,35)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	120	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				3D Structure (crystal)