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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 515.6
BDBM67969
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67969
PNG
(MLS000555748 | N-[2-(N-[2-(2-furanylmethylamino)-1...)
Show SMILES Cc1ccc(cc1)C(N(C(=O)CNC(=O)c1cccs1)c1c(C)cccc1C)C(=O)NCc1ccco1
Show InChI InChI=1S/C29H29N3O4S/c1-19-11-13-22(14-12-19)27(29(35)30-17-23-9-5-15-36-23)32(26-20(2)7-4-8-21(26)3)25(33)18-31-28(34)24-10-6-16-37-24/h4-16,27H,17-18H2,1-3H3,(H,30,35)(H,31,34)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.42E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67969
PNG
(MLS000555748 | N-[2-(N-[2-(2-furanylmethylamino)-1...)
Show SMILES Cc1ccc(cc1)C(N(C(=O)CNC(=O)c1cccs1)c1c(C)cccc1C)C(=O)NCc1ccco1
Show InChI InChI=1S/C29H29N3O4S/c1-19-11-13-22(14-12-19)27(29(35)30-17-23-9-5-15-36-23)32(26-20(2)7-4-8-21(26)3)25(33)18-31-28(34)24-10-6-16-37-24/h4-16,27H,17-18H2,1-3H3,(H,30,35)(H,31,34)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.42E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67969
PNG
(MLS000555748 | N-[2-(N-[2-(2-furanylmethylamino)-1...)
Show SMILES Cc1ccc(cc1)C(N(C(=O)CNC(=O)c1cccs1)c1c(C)cccc1C)C(=O)NCc1ccco1
Show InChI InChI=1S/C29H29N3O4S/c1-19-11-13-22(14-12-19)27(29(35)30-17-23-9-5-15-36-23)32(26-20(2)7-4-8-21(26)3)25(33)18-31-28(34)24-10-6-16-37-24/h4-16,27H,17-18H2,1-3H3,(H,30,35)(H,31,34)
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