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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 288.7
BDBM67823
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67823
PNG
(1-(5-chloranyl-2-oxidanyl-phenyl)-3-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)C(=O)CC(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-10-2-4-11(5-3-10)15(19)9-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.43E+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)
BDBM67823
PNG
(1-(5-chloranyl-2-oxidanyl-phenyl)-3-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)C(=O)CC(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-10-2-4-11(5-3-10)15(19)9-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.43E+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))
BDBM67823
PNG
(1-(5-chloranyl-2-oxidanyl-phenyl)-3-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)C(=O)CC(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-10-2-4-11(5-3-10)15(19)9-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.60E+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
Phospholipase A2


(Homo sapiens (Human))
BDBM67823
PNG
(1-(5-chloranyl-2-oxidanyl-phenyl)-3-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)C(=O)CC(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-10-2-4-11(5-3-10)15(19)9-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 8.00E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q26M35BC
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))
BDBM67823
PNG
(1-(5-chloranyl-2-oxidanyl-phenyl)-3-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)C(=O)CC(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-10-2-4-11(5-3-10)15(19)9-16(20)13-8-12(17)6-7-14(13)18/h2-8,18H,9H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.11E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2BZ64H1
More data for this
Ligand-Target Pair