BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 489.5
BDBM67838
Purchase

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
Isoform 2 of Nuclear receptor corepressor 2 (TRAC-1)


(Homo sapiens (Human))
BDBM67838
PNG
(2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1
Show InChI InChI=1S/C25H24FN7OS/c1-14-8-9-17(12-20(14)26)27-23(34)13-35-25-28-21-7-5-4-6-19(21)24-29-22(32-33(24)25)11-10-18-15(2)30-31-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,30,31)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 356n/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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q26T0K34
More data for this
Ligand-Target Pair
Photoreceptor-specific nuclear receptor


(Homo sapiens (Human))
BDBM67838
PNG
(2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1
Show InChI InChI=1S/C25H24FN7OS/c1-14-8-9-17(12-20(14)26)27-23(34)13-35-25-28-21-7-5-4-6-19(21)24-29-22(32-33(24)25)11-10-18-15(2)30-31-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,30,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 474n/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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BK19S0
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67838
PNG
(2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1
Show InChI InChI=1S/C25H24FN7OS/c1-14-8-9-17(12-20(14)26)27-23(34)13-35-25-28-21-7-5-4-6-19(21)24-29-22(32-33(24)25)11-10-18-15(2)30-31-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,30,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67838
PNG
(2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1
Show InChI InChI=1S/C25H24FN7OS/c1-14-8-9-17(12-20(14)26)27-23(34)13-35-25-28-21-7-5-4-6-19(21)24-29-22(32-33(24)25)11-10-18-15(2)30-31-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

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/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67838
PNG
(2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2...)
Show SMILES Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C)c(F)c3)n2n1
Show InChI InChI=1S/C25H24FN7OS/c1-14-8-9-17(12-20(14)26)27-23(34)13-35-25-28-21-7-5-4-6-19(21)24-29-22(32-33(24)25)11-10-18-15(2)30-31-16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,27,34)(H,30,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

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