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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 375.4
BDBM67944
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67944
PNG
(MLS000582086 | N-[4-[5-(4-methylphenyl)-1,3,4-oxad...)
Show SMILES Cc1ccc(cc1)-c1nnc(o1)-c1ccc(NC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C21H17N3O2S/c1-14-4-6-15(7-5-14)20-23-24-21(26-20)16-8-10-17(11-9-16)22-19(25)13-18-3-2-12-27-18/h2-12H,13H2,1H3,(H,22,25)
PDB

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UniProtKB/SwissProt

antibodypedia
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AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 9.17E+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)
BDBM67944
PNG
(MLS000582086 | N-[4-[5-(4-methylphenyl)-1,3,4-oxad...)
Show SMILES Cc1ccc(cc1)-c1nnc(o1)-c1ccc(NC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C21H17N3O2S/c1-14-4-6-15(7-5-14)20-23-24-21(26-20)16-8-10-17(11-9-16)22-19(25)13-18-3-2-12-27-18/h2-12H,13H2,1H3,(H,22,25)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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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)
BDBM67944
PNG
(MLS000582086 | N-[4-[5-(4-methylphenyl)-1,3,4-oxad...)
Show SMILES Cc1ccc(cc1)-c1nnc(o1)-c1ccc(NC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C21H17N3O2S/c1-14-4-6-15(7-5-14)20-23-24-21(26-20)16-8-10-17(11-9-16)22-19(25)13-18-3-2-12-27-18/h2-12H,13H2,1H3,(H,22,25)
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM67944
PNG
(MLS000582086 | N-[4-[5-(4-methylphenyl)-1,3,4-oxad...)
Show SMILES Cc1ccc(cc1)-c1nnc(o1)-c1ccc(NC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C21H17N3O2S/c1-14-4-6-15(7-5-14)20-23-24-21(26-20)16-8-10-17(11-9-16)22-19(25)13-18-3-2-12-27-18/h2-12H,13H2,1H3,(H,22,25)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>8.92E+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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2QC0233
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM67944
PNG
(MLS000582086 | N-[4-[5-(4-methylphenyl)-1,3,4-oxad...)
Show SMILES Cc1ccc(cc1)-c1nnc(o1)-c1ccc(NC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C21H17N3O2S/c1-14-4-6-15(7-5-14)20-23-24-21(26-20)16-8-10-17(11-9-16)22-19(25)13-18-3-2-12-27-18/h2-12H,13H2,1H3,(H,22,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>6.46E+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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KK99CT
More data for this
Ligand-Target Pair