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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 295.3
BDBM49672
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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
Caspase-3


(Homo sapiens (Human))
BDBM49672
PNG
(MLS000392777 | N-methyl-4-(4-morpholinyliminomethy...)
Show SMILES CN(c1ccccc1)c1ccc(C=NN2CCOCC2)cc1 |w:13.14|
Show InChI InChI=1S/C18H21N3O/c1-20(17-5-3-2-4-6-17)18-9-7-16(8-10-18)15-19-21-11-13-22-14-12-21/h2-10,15H,11-14H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PCBioAssay
n/an/a 1.88E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RJ4GZT
More data for this
Ligand-Target Pair
Sentrin-specific protease 6


(Homo sapiens (Human))
BDBM49672
PNG
(MLS000392777 | N-methyl-4-(4-morpholinyliminomethy...)
Show SMILES CN(c1ccccc1)c1ccc(C=NN2CCOCC2)cc1 |w:13.14|
Show InChI InChI=1S/C18H21N3O/c1-20(17-5-3-2-4-6-17)18-9-7-16(8-10-18)15-19-21-11-13-22-14-12-21/h2-10,15H,11-14H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.73E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q27H1H10
More data for this
Ligand-Target Pair
Sentrin-specific protease 8


(Homo sapiens (Human))
BDBM49672
PNG
(MLS000392777 | N-methyl-4-(4-morpholinyliminomethy...)
Show SMILES CN(c1ccccc1)c1ccc(C=NN2CCOCC2)cc1 |w:13.14|
Show InChI InChI=1S/C18H21N3O/c1-20(17-5-3-2-4-6-17)18-9-7-16(8-10-18)15-19-21-11-13-22-14-12-21/h2-10,15H,11-14H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.95E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MS3R7H
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM49672
PNG
(MLS000392777 | N-methyl-4-(4-morpholinyliminomethy...)
Show SMILES CN(c1ccccc1)c1ccc(C=NN2CCOCC2)cc1 |w:13.14|
Show InChI InChI=1S/C18H21N3O/c1-20(17-5-3-2-4-6-17)18-9-7-16(8-10-18)15-19-21-11-13-22-14-12-21/h2-10,15H,11-14H2,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 6.77E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27P8WT7
More data for this
Ligand-Target Pair