BDBM50116266 (S)-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)-5-(4-fluoro-benzylsulfanyl)-4-oxo-pentanoic acid::CHEMBL68970

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)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1

InChI Key: InChIKey=JQBZFNPXCPETAI-VZLANYELSA-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 = 50116266   

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))	BDBM50116266 ((S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)...) 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)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1 Show InChI InChI=1S/C34H41FN4O7S/c1-5-19(2)30(38(4)20(3)40)33(45)36-25-14-11-22-7-6-8-23-15-27(39(31(22)23)34(25)46)32(44)37-26(16-29(42)43)28(41)18-47-17-21-9-12-24(35)13-10-21/h6-10,12-13,19,25-27,30H,5,11,14-18H2,1-4H3,(H,36,45)(H,37,44)(H,42,43)/t19-,25-,26-,27-,30-/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	2.30E+3	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