Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 479.6 BDBM77500Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM77500 (2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[4-(6-m...) Show SMILES Cc1ccc(C)c(c1)N(CC(=O)Nc1ccc(cc1)-c1nc2ccc(C)cc2s1)S(C)(=O)=O Show InChI InChI=1S/C25H25N3O3S2/c1-16-5-7-18(3)22(13-16)28(33(4,30)31)15-24(29)26-20-10-8-19(9-11-20)25-27-21-12-6-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	n/a	n/a	>8.52E+4	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q2Z31X4P
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM77500 (2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[4-(6-m...) Show SMILES Cc1ccc(C)c(c1)N(CC(=O)Nc1ccc(cc1)-c1nc2ccc(C)cc2s1)S(C)(=O)=O Show InChI InChI=1S/C25H25N3O3S2/c1-16-5-7-18(3)22(13-16)28(33(4,30)31)15-24(29)26-20-10-8-19(9-11-20)25-27-21-12-6-17(2)14-23(21)32-25/h5-14H,15H2,1-4H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	n/a	n/a	>8.52E+4	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSR...				PubChem Bioassay (2010) BindingDB Entry DOI: 10.7270/Q22V2DK6
					More data for this Ligand-Target Pair