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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 348.2
BDBM55138

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
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
PDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 807n/an/an/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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q24B2ZQ2
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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
Procathepsin L


(Homo sapiens (Human))
BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O |w:11.11|
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PCBioAssay
n/an/a>5.96E+4n/an/an/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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20K2704
More data for this
Ligand-Target Pair