Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 422.5 BDBM77508Purchase

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))	BDBM77508 (MLS001140535 | SMR000650575 | cid_4907739) Show SMILES CC1(C)Cc2c(CO1)c(nc1sc(C(=O)Nc3ccccc3)c(N)c21)N1CCCC1 Show InChI InChI=1S/C23H26N4O2S/c1-23(2)12-15-16(13-29-23)20(27-10-6-7-11-27)26-22-17(15)18(24)19(30-22)21(28)25-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13,24H2,1-2H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	>8.53E+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))	BDBM77508 (MLS001140535 | SMR000650575 | cid_4907739) Show SMILES CC1(C)Cc2c(CO1)c(nc1sc(C(=O)Nc3ccccc3)c(N)c21)N1CCCC1 Show InChI InChI=1S/C23H26N4O2S/c1-23(2)12-15-16(13-29-23)20(27-10-6-7-11-27)26-22-17(15)18(24)19(30-22)21(28)25-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13,24H2,1-2H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	>8.53E+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