BDBM50200935 (3S)-3-[(2S)-6-[6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)hexanamido]-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-carboxybutanamido]hexanamido]-5-[(2,6-dimethylphenyl)carbonyloxy]-4-oxopentanoic acid::CHEMBL412992

SMILES: Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1

InChI Key: InChIKey=ZWJYYJCCRITGRK-DNTIRSCXSA-N

Data: 1 KI

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 1 hit for monomerid = 50200935   

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))	BDBM50200935 ((3S)-3-[(2S)-6-[6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahy...) Show SMILES Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C55H78N8O15S/c1-35-17-16-18-36(2)49(35)53(74)77-33-42(64)40(31-48(70)71)60-51(72)38(59-52(73)39(26-27-47(68)69)62-55(76)78-32-37-19-6-3-7-20-37)21-12-15-30-58-45(66)24-9-5-13-28-56-44(65)23-8-4-14-29-57-46(67)25-11-10-22-43-50-41(34-79-43)61-54(75)63-50/h3,6-7,16-20,38-41,43,50H,4-5,8-15,21-34H2,1-2H3,(H,56,65)(H,57,67)(H,58,66)(H,59,73)(H,60,72)(H,62,76)(H,68,69)(H,70,71)(H2,61,63,75)/t38-,39-,40-,41-,43-,50-/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	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Edinburgh Curated by ChEMBL					Assay Description Inhibition of human caspase 3				J Med Chem 49: 7636-45 (2006) Article DOI: 10.1021/jm060385h BindingDB Entry DOI: 10.7270/Q2319VJT
					More data for this Ligand-Target Pair