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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

InChI string: 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

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

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50116266   
Target
(Institution)
LigandTarget
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)
BDBM50116266
PNG
((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

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Similars

AffyNet 
PubMed
2.30E+3n/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)

More data for this
Ligand-Target Pair