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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 301.3
BDBM43647

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

Found 5 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
Signal transducer and activator of transcription 3 [702-738,740-752]


(Homo sapiens (Human))
BDBM43647
PNG
((4E)-4-(1H-indol-2-ylmethylene)-5-methyl-2-phenyl-...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C=c2ccccc2=N1 |w:13.14,c:24,t:17|
Show InChI InChI=1S/C19H15N3O/c1-13-17(12-15-11-14-7-5-6-10-18(14)20-15)19(23)22(21-13)16-8-3-2-4-9-16/h2-12,21H,1H3
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>229n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2S46QBK
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM43647
PNG
((4E)-4-(1H-indol-2-ylmethylene)-5-methyl-2-phenyl-...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C=c2ccccc2=N1 |w:13.14,c:24,t:17|
Show InChI InChI=1S/C19H15N3O/c1-13-17(12-15-11-14-7-5-6-10-18(14)20-15)19(23)22(21-13)16-8-3-2-4-9-16/h2-12,21H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.82E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM43647
PNG
((4E)-4-(1H-indol-2-ylmethylene)-5-methyl-2-phenyl-...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C=c2ccccc2=N1 |w:13.14,c:24,t:17|
Show InChI InChI=1S/C19H15N3O/c1-13-17(12-15-11-14-7-5-6-10-18(14)20-15)19(23)22(21-13)16-8-3-2-4-9-16/h2-12,21H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM43647
PNG
((4E)-4-(1H-indol-2-ylmethylene)-5-methyl-2-phenyl-...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C=c2ccccc2=N1 |w:13.14,c:24,t:17|
Show InChI InChI=1S/C19H15N3O/c1-13-17(12-15-11-14-7-5-6-10-18(14)20-15)19(23)22(21-13)16-8-3-2-4-9-16/h2-12,21H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 1-alpha/beta


(Homo sapiens (Human))
BDBM43647
PNG
((4E)-4-(1H-indol-2-ylmethylene)-5-methyl-2-phenyl-...)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C=c2ccccc2=N1 |w:13.14,c:24,t:17|
Show InChI InChI=1S/C19H15N3O/c1-13-17(12-15-11-14-7-5-6-10-18(14)20-15)19(23)22(21-13)16-8-3-2-4-9-16/h2-12,21H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>5.57E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HM56V2
More data for this
Ligand-Target Pair