BDBM50105231 (3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-1lambda*6*-thia-2-aza-anthracene-3-carboxylic acid (1-benzyl-2-oxo-ethyl)-amide::2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-1lambda*6*-thia-2-aza-anthracene-3-carboxylic acid ((S)-1-benzyl-2-oxo-ethyl)-amide::2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-1lambda*6*-thia-2-aza-anthracene-3-carboxylic acid (1-benzyl-2-oxo-ethyl)-amide::CHEMBL269384

SMILES: CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O

InChI Key: InChIKey=NYRPMOIPQNHQBP-ZENAZSQFSA-N

Data: 4 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 4 hits for monomerid = 50105231   

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
Calpain1 (Homo sapiens (Human))	BDBM50105231 ((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...) Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Cephalon, Inc. Curated by ChEMBL					Assay Description Inhibitory activity towards human calpain I				J Med Chem 44: 3488-503 (2001) BindingDB Entry DOI: 10.7270/Q2G44PKR
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50105231 ((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...) Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Cephalon, Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against recombinant human calpain 1				Bioorg Med Chem Lett 14: 1035-8 (2004) Article DOI: 10.1016/j.bmcl.2003.11.037 BindingDB Entry DOI: 10.7270/Q27H1K45
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50105231 ((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...) Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Cephalon, Inc. Curated by ChEMBL					Assay Description Inhibitory activity towards human calpain I				J Med Chem 44: 3488-503 (2001) BindingDB Entry DOI: 10.7270/Q2G44PKR
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50105231 ((3S) 2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-d...) Show SMILES CCN1C(Cc2cc3OCCOc3cc2S1(=O)=O)C(=O)N[C@@H](Cc1ccccc1)C=O Show InChI InChI=1S/C22H24N2O6S/c1-2-24-18(22(26)23-17(14-25)10-15-6-4-3-5-7-15)11-16-12-19-20(30-9-8-29-19)13-21(16)31(24,27)28/h3-7,12-14,17-18H,2,8-11H2,1H3,(H,23,26)/t17-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Cephalon, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)				J Med Chem 44: 3488-503 (2001) BindingDB Entry DOI: 10.7270/Q2G44PKR
					More data for this Ligand-Target Pair