BDBM50453030 CHEMBL4208166

SMILES: CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc(C)cn3)cc2)cn(C)c1=O

InChI Key: InChIKey=IZIYUZZPXMZOKP-HSJOPLCMSA-N

Data: 1 IC50

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 = 50453030   

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 (Homo sapiens (Human))	BDBM50453030 (CHEMBL4208166) Show SMILES CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc(C)cn3)cc2)cn(C)c1=O |r| Show InChI InChI=1S/C24H25N7O7/c1-12-9-26-18(10-25-12)27-15-6-4-14(5-7-15)21(34)29-17-11-30(3)24(37)31(22(17)35)13(2)20(33)28-16-8-19(32)38-23(16)36/h4-7,9-11,13,16,23,36H,8H2,1-3H3,(H,26,27)(H,28,33)(H,29,34)/t13?,16-,23?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay				J Med Chem 61: 4030-4051 (2018) Article DOI: 10.1021/acs.jmedchem.8b00067 BindingDB Entry DOI: 10.7270/Q2FR006X
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