BDBM50200311 (S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin::CHEMBL216447

SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1

InChI Key: InChIKey=CXJCEKSGEFHWMX-KRWDZBQOSA-N

Data: 1 KI  5 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 6 hits for monomerid = 50200311   

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))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/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	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Binding affinity to human caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/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	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 8				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/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	25.7	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 7				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/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	16.3	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 3				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/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	>1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 1				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50200311 ((S)-1-(4-(2-bromoethoxy)benzyl)-5-[1-(2-methoxymet...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCBr)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C23H25BrN2O6S/c1-31-15-17-3-2-11-26(17)33(29,30)19-8-9-21-20(13-19)22(27)23(28)25(21)14-16-4-6-18(7-5-16)32-12-10-24/h4-9,13,17H,2-3,10-12,14-15H2,1H3/t17-/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	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 6				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
					More data for this Ligand-Target Pair