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BDBM50116262 (2S,5S)-5-[(S)-2-(2-Benzo[b]thiophen-3-yl-acetylamino)-3-(S)-methyl-pentanoylamino]-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-pyrazol-4-ylmethyl)-amide::CHEMBL306860

SMILES: CC[C@H](C)[C@H](NC(=O)Cc1csc2ccccc12)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cn[nH]c1

InChI Key: InChIKey=MEIJZDBFAKTZAL-QVICYHPESA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50116262   
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))
BDBM50116262
PNG
((2S,5S)-5-[(S)-2-(2-Benzo[b]thiophen-3-yl-acetylam...)
Show SMILES CC[C@H](C)[C@H](NC(=O)Cc1csc2ccccc12)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cn[nH]c1
Show InChI InChI=1S/C33H36N6O4S/c1-3-19(2)29(38-28(40)14-23-18-44-27-10-5-4-9-24(23)27)32(42)37-25-12-11-21-7-6-8-22-13-26(39(30(21)22)33(25)43)31(41)34-15-20-16-35-36-17-20/h4-10,16-19,25-26,29H,3,11-15H2,1-2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,40)/t19-,25-,26-,29-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
7n/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