BDBM50191909 CHEMBL214226::N-((R)-4-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-5-oxo-1,4-thiazepan-6-yl)benzo[b]thiophene-2-carboxamide

SMILES: OC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O

InChI Key: InChIKey=KXHIZTNAACKCQA-CFLSSUJWSA-N

Data: 3 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 3 hits for monomerid = 50191909   

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-3 (Homo sapiens (Human))	BDBM50191909 (CHEMBL214226 | N-((R)-4-(2-((3S)-2-hydroxy-5-oxo-t...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O Show InChI InChI=1S/C20H21N3O6S2/c24-16(21-12-8-17(25)29-20(12)28)9-23-5-6-30-10-13(19(23)27)22-18(26)15-7-11-3-1-2-4-14(11)31-15/h1-4,7,12-13,20,28H,5-6,8-10H2,(H,21,24)(H,22,26)/t12-,13-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Procter and Gamble Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Caspase 3				Bioorg Med Chem Lett 16: 4728-32 (2006) Article DOI: 10.1016/j.bmcl.2006.07.016 BindingDB Entry DOI: 10.7270/Q26T0NFF
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50191909 (CHEMBL214226 | N-((R)-4-(2-((3S)-2-hydroxy-5-oxo-t...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O Show InChI InChI=1S/C20H21N3O6S2/c24-16(21-12-8-17(25)29-20(12)28)9-23-5-6-30-10-13(19(23)27)22-18(26)15-7-11-3-1-2-4-14(11)31-15/h1-4,7,12-13,20,28H,5-6,8-10H2,(H,21,24)(H,22,26)/t12-,13-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Procter and Gamble Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of ICE				Bioorg Med Chem Lett 16: 4728-32 (2006) Article DOI: 10.1016/j.bmcl.2006.07.016 BindingDB Entry DOI: 10.7270/Q26T0NFF
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50191909 (CHEMBL214226 | N-((R)-4-(2-((3S)-2-hydroxy-5-oxo-t...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2cc3ccccc3s2)C1=O Show InChI InChI=1S/C20H21N3O6S2/c24-16(21-12-8-17(25)29-20(12)28)9-23-5-6-30-10-13(19(23)27)22-18(26)15-7-11-3-1-2-4-14(11)31-15/h1-4,7,12-13,20,28H,5-6,8-10H2,(H,21,24)(H,22,26)/t12-,13-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Procter and Gamble Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Caspase 8				Bioorg Med Chem Lett 16: 4728-32 (2006) Article DOI: 10.1016/j.bmcl.2006.07.016 BindingDB Entry DOI: 10.7270/Q26T0NFF
					More data for this Ligand-Target Pair