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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5
BDBM68100
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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
Endothelial PAS domain-containing protein 1


(Homo sapiens (Human))
BDBM68100
PNG
((E)-4-(2-hydroxy-4-methoxy-phenyl)-N-[2-(isoamylam...)
Show SMILES COc1ccc(C(=O)\C=C\C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
Show InChI InChI=1S/C23H28N2O5S/c1-16(2)10-11-24-22(28)15-25(14-18-5-4-12-31-18)23(29)9-8-20(26)19-7-6-17(30-3)13-21(19)27/h4-9,12-13,16,27H,10-11,14-15H2,1-3H3,(H,24,28)/b9-8+
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 3.88E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2WS8RVZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68100
PNG
((E)-4-(2-hydroxy-4-methoxy-phenyl)-N-[2-(isoamylam...)
Show SMILES COc1ccc(C(=O)\C=C\C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
Show InChI InChI=1S/C23H28N2O5S/c1-16(2)10-11-24-22(28)15-25(14-18-5-4-12-31-18)23(29)9-8-20(26)19-7-6-17(30-3)13-21(19)27/h4-9,12-13,16,27H,10-11,14-15H2,1-3H3,(H,24,28)/b9-8+
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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)
BDBM68100
PNG
((E)-4-(2-hydroxy-4-methoxy-phenyl)-N-[2-(isoamylam...)
Show SMILES COc1ccc(C(=O)\C=C\C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
Show InChI InChI=1S/C23H28N2O5S/c1-16(2)10-11-24-22(28)15-25(14-18-5-4-12-31-18)23(29)9-8-20(26)19-7-6-17(30-3)13-21(19)27/h4-9,12-13,16,27H,10-11,14-15H2,1-3H3,(H,24,28)/b9-8+
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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68100
PNG
((E)-4-(2-hydroxy-4-methoxy-phenyl)-N-[2-(isoamylam...)
Show SMILES COc1ccc(C(=O)\C=C\C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
Show InChI InChI=1S/C23H28N2O5S/c1-16(2)10-11-24-22(28)15-25(14-18-5-4-12-31-18)23(29)9-8-20(26)19-7-6-17(30-3)13-21(19)27/h4-9,12-13,16,27H,10-11,14-15H2,1-3H3,(H,24,28)/b9-8+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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 (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair