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BDBM50116261 (2S,5S)-5-((R)-3-Methyl-2-pyridin-2-yl-butyrylamino)-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide::CHEMBL304727

SMILES: CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cnn[nH]1)c1ccccn1

InChI Key: InChIKey=BTLKDBNKGRJVJE-FDFHNCONSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50116261   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Granzyme B


(Homo sapiens (Human))
BDBM50116261
PNG
((2S,5S)-5-((R)-3-Methyl-2-pyridin-2-yl-butyrylamin...)
Show SMILES CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cnn[nH]1)c1ccccn1
Show InChI InChI=1S/C26H29N7O3/c1-15(2)22(19-8-3-4-11-27-19)25(35)30-20-10-9-16-6-5-7-17-12-21(33(23(16)17)26(20)36)24(34)28-13-18-14-29-32-31-18/h3-8,11,14-15,20-22H,9-10,12-13H2,1-2H3,(H,28,34)(H,30,35)(H,29,31,32)/t20-,21-,22+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
75n/an/an/an/an/an/an/an/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