BDBM50058528 (S)-3-[((1S,9S)-9-Benzoylamino-6,10-dioxo-octahydro-pyridazino[1,2-a][1,2]diazepine-1-carbonyl)-amino]-4-oxo-butyric acid::CHEMBL415893::PD-194035

SMILES: OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1ccccc1)C=O

InChI Key: InChIKey=ZSSVHWRQXAVPBV-JYJNAYRXSA-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 = 50058528   

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))	BDBM50058528 ((S)-3-[((1S,9S)-9-Benzoylamino-6,10-dioxo-octahydr...) Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1ccccc1)C=O Show InChI InChI=1S/C21H24N4O7/c26-12-14(11-18(28)29)22-20(31)16-7-4-10-24-17(27)9-8-15(21(32)25(16)24)23-19(30)13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11H2,(H,22,31)(H,23,30)(H,28,29)/t14-,15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi Winthrop Inc. Curated by ChEMBL					Assay Description Reversible Inhibition constants of the compound against IL-1 beta converting enzyme (ICE)				J Med Chem 40: 1941-6 (1997) Article DOI: 10.1021/jm9701637 BindingDB Entry DOI: 10.7270/Q2CC0ZSQ
					More data for this Ligand-Target Pair