BDBM50116254 3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-methyl-pentanoylamino]-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carbonyl}-amino)-propionic acid::CHEMBL306449

SMILES: CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCCC(O)=O

InChI Key: InChIKey=JGCKCYSHUODELU-KKTRPPJXSA-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 = 50116254   

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
Granzyme B (Homo sapiens (Human))	BDBM50116254 (3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-m...) Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCCC(O)=O Show InChI InChI=1S/C25H34N4O6/c1-5-14(2)21(28(4)15(3)30)24(34)27-18-10-9-16-7-6-8-17-13-19(29(22(16)17)25(18)35)23(33)26-12-11-20(31)32/h6-8,14,18-19,21H,5,9-13H2,1-4H3,(H,26,33)(H,27,34)(H,31,32)/t14-,18-,19-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition against human granzyme B				Bioorg Med Chem Lett 12: 2197-200 (2002) BindingDB Entry DOI: 10.7270/Q2WH2P9X
					More data for this Ligand-Target Pair