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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 436.5
BDBM67796
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67796
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N,N-diphenyl-1,3...)
Show SMILES Cc1cc(C)n(n1)-c1nc(nc(n1)-n1nc(C)cc1C)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N8/c1-17-15-19(3)32(29-17)24-26-23(27-25(28-24)33-20(4)16-18(2)30-33)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16H,1-4H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 7.23E+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)
BDBM67796
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N,N-diphenyl-1,3...)
Show SMILES Cc1cc(C)n(n1)-c1nc(nc(n1)-n1nc(C)cc1C)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N8/c1-17-15-19(3)32(29-17)24-26-23(27-25(28-24)33-20(4)16-18(2)30-33)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16H,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.97E+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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67796
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N,N-diphenyl-1,3...)
Show SMILES Cc1cc(C)n(n1)-c1nc(nc(n1)-n1nc(C)cc1C)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N8/c1-17-15-19(3)32(29-17)24-26-23(27-25(28-24)33-20(4)16-18(2)30-33)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16H,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.97E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM67796
PNG
(4,6-bis(3,5-dimethyl-1-pyrazolyl)-N,N-diphenyl-1,3...)
Show SMILES Cc1cc(C)n(n1)-c1nc(nc(n1)-n1nc(C)cc1C)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N8/c1-17-15-19(3)32(29-17)24-26-23(27-25(28-24)33-20(4)16-18(2)30-33)31(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16H,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 6.21E+3n/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 (2011)


BindingDB Entry DOI: 10.7270/Q22N50RJ
More data for this
Ligand-Target Pair