Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50355098'   

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))	BDBM50355098 (CHEMBL1835321) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O |r| Show InChI InChI=1S/C29H39N5O10/c1-13(2)22(30-15(5)35)26(40)31-18(10-20(36)37)25(39)33-23(14(3)4)28(42)34-12-16-8-6-7-9-17(16)24(34)27(41)32-19-11-21(38)44-29(19)43/h6-9,13-14,18-19,22-24,29,43H,10-12H2,1-5H3,(H,30,35)(H,31,40)(H,32,41)(H,33,39)(H,36,37)/t18-,19-,22-,23-,24?,29?/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	289	n/a	n/a	n/a	n/a	n/a	n/a
CHDI Management, Inc. Curated by ChEMBL					Assay Description Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis				Bioorg Med Chem 19: 5833-51 (2011) Article DOI: 10.1016/j.bmc.2011.08.020 BindingDB Entry DOI: 10.7270/Q20V8D6X
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