BDBM50453041 CHEMBL4209211

SMILES: CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=DJLYWTRDUYITDZ-WKRUFEFESA-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 = 50453041   

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))	BDBM50453041 (CHEMBL4209211) Show SMILES CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C25H29N3O6/c1-14(2)28(27-22(30)17-11-10-15-6-3-4-7-16(15)12-17)24(32)19-9-5-8-18(19)23(31)26-20-13-21(29)34-25(20)33/h3-4,6-7,10-12,14,18-20,25,33H,5,8-9,13H2,1-2H3,(H,26,31)(H,27,30)/t18-,19?,20+,25?/m1/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	<1.00E+4	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 20 times 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
Caspase (Homo sapiens (Human))	BDBM50453041 (CHEMBL4209211) Show SMILES CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C25H29N3O6/c1-14(2)28(27-22(30)17-11-10-15-6-3-4-7-16(15)12-17)24(32)19-9-5-8-18(19)23(31)26-20-13-21(29)34-25(20)33/h3-4,6-7,10-12,14,18-20,25,33H,5,8-9,13H2,1-2H3,(H,26,31)(H,27,30)/t18-,19?,20+,25?/m1/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	<1.00E+4	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