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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 365.3
BDBM93616

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sentrin-specific protease 8


(Homo sapiens (Human))
BDBM93616
PNG
(1-[4-[[1-[2-(4-hydroxyphenyl)-2-keto-ethyl]triazol...)
Show SMILES CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
Show InChI InChI=1S/C20H19N3O4/c1-2-19(25)14-5-9-18(10-6-14)27-13-16-11-23(22-21-16)12-20(26)15-3-7-17(24)8-4-15/h3-11,24H,2,12-13H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.25E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2P849HJ
More data for this
Ligand-Target Pair
Sentrin-specific protease 8


(Homo sapiens (Human))
BDBM93616
PNG
(1-[4-[[1-[2-(4-hydroxyphenyl)-2-keto-ethyl]triazol...)
Show SMILES CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
Show InChI InChI=1S/C20H19N3O4/c1-2-19(25)14-5-9-18(10-6-14)27-13-16-11-23(22-21-16)12-20(26)15-3-7-17(24)8-4-15/h3-11,24H,2,12-13H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.25E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM2870
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM93616
PNG
(1-[4-[[1-[2-(4-hydroxyphenyl)-2-keto-ethyl]triazol...)
Show SMILES CCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
Show InChI InChI=1S/C20H19N3O4/c1-2-19(25)14-5-9-18(10-6-14)27-13-16-11-23(22-21-16)12-20(26)15-3-7-17(24)8-4-15/h3-11,24H,2,12-13H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2930RSV
More data for this
Ligand-Target Pair