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BDBM50116255 (2S,5S)-5-((S)-3-(S)-Methyl-2-phenylacetylamino-pentanoylamino)-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-pyrazol-4-ylmethyl)-amide::CHEMBL71493

SMILES: CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cn[nH]c1

InChI Key: InChIKey=DNJOFKHBWCKQQV-MUSDWVDSSA-N

Data: 1 KI

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50116255   
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))
BDBM50116255
PNG
((2S,5S)-5-((S)-3-(S)-Methyl-2-phenylacetylamino-pe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cn[nH]c1
Show InChI InChI=1S/C31H36N6O4/c1-3-19(2)27(36-26(38)14-20-8-5-4-6-9-20)30(40)35-24-13-12-22-10-7-11-23-15-25(37(28(22)23)31(24)41)29(39)32-16-21-17-33-34-18-21/h4-11,17-19,24-25,27H,3,12-16H2,1-2H3,(H,32,39)(H,33,34)(H,35,40)(H,36,38)/t19-,24-,25-,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
13n/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