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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 555.6
BDBM67821
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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))
BDBM67821
PNG
(MLS000534955 | N-[2-methyl-5-(3-methyl-4-oxo-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1nn(CC(=O)NCc2cc(ccc2C)-c2nn(C)c(=O)c3ccccc23)c(=O)c2ccccc12
Show InChI InChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 690n/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)
BDBM67821
PNG
(MLS000534955 | N-[2-methyl-5-(3-methyl-4-oxo-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1nn(CC(=O)NCc2cc(ccc2C)-c2nn(C)c(=O)c3ccccc23)c(=O)c2ccccc12
Show InChI InChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67821
PNG
(MLS000534955 | N-[2-methyl-5-(3-methyl-4-oxo-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1nn(CC(=O)NCc2cc(ccc2C)-c2nn(C)c(=O)c3ccccc23)c(=O)c2ccccc12
Show InChI InChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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
Tumor necrosis factor receptor superfamily member 10B


(Homo sapiens (Human))
BDBM67821
PNG
(MLS000534955 | N-[2-methyl-5-(3-methyl-4-oxo-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1nn(CC(=O)NCc2cc(ccc2C)-c2nn(C)c(=O)c3ccccc23)c(=O)c2ccccc12
Show InChI InChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

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



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2P55M4P
More data for this
Ligand-Target Pair