BDBM50453052 CHEMBL4203378

SMILES: CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C(C)C(=O)N[C@H]2CC(=O)OC2O)c1=O

InChI Key: InChIKey=ISJUYFBACBKWBV-HOTGVXAUSA-N

Data: 2 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 2 hits for monomerid = 50453052   

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))	BDBM50453052 (CHEMBL4203378) Show SMILES CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C(C)C(=O)N[C@H]2CC(=O)OC2O)c1=O |r| Show InChI InChI=1S/C17H24Cl2N2O/c1-20(2)15-6-4-5-7-16(15)21(3)17(22)11-12-8-9-13(18)14(19)10-12/h8-10,15-16H,4-7,11H2,1-3H3/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Nestl� Skin Health R&D Curated by ChEMBL					Assay Description Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay				J Med Chem 61: 4030-4051 (2018) Article DOI: 10.1021/acs.jmedchem.8b00067 BindingDB Entry DOI: 10.7270/Q2FR006X
					More data for this Ligand-Target Pair
Caspase (Homo sapiens (Human))	BDBM50453052 (CHEMBL4203378) Show SMILES CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C(C)C(=O)N[C@H]2CC(=O)OC2O)c1=O |r| Show InChI InChI=1S/C17H24Cl2N2O/c1-20(2)15-6-4-5-7-16(15)21(3)17(22)11-12-8-9-13(18)14(19)10-12/h8-10,15-16H,4-7,11H2,1-3H3/t15-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	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
					More data for this Ligand-Target Pair