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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 544.6
BDBM68000
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68000
PNG
(MLS000561741 | N-Cyclohexyl-2-[(3-methoxy-4-tetraz...)
Show SMILES COc1cc(ccc1-n1cnnn1)N(C(C(=O)NC1CCCCC1)c1ccc(C)cc1)C(=O)Cc1cccs1
Show InChI InChI=1S/C29H32N6O3S/c1-20-10-12-21(13-11-20)28(29(37)31-22-7-4-3-5-8-22)35(27(36)18-24-9-6-16-39-24)23-14-15-25(26(17-23)38-2)34-19-30-32-33-34/h6,9-17,19,22,28H,3-5,7-8,18H2,1-2H3,(H,31,37)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.90E+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)
BDBM68000
PNG
(MLS000561741 | N-Cyclohexyl-2-[(3-methoxy-4-tetraz...)
Show SMILES COc1cc(ccc1-n1cnnn1)N(C(C(=O)NC1CCCCC1)c1ccc(C)cc1)C(=O)Cc1cccs1
Show InChI InChI=1S/C29H32N6O3S/c1-20-10-12-21(13-11-20)28(29(37)31-22-7-4-3-5-8-22)35(27(36)18-24-9-6-16-39-24)23-14-15-25(26(17-23)38-2)34-19-30-32-33-34/h6,9-17,19,22,28H,3-5,7-8,18H2,1-2H3,(H,31,37)
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68000
PNG
(MLS000561741 | N-Cyclohexyl-2-[(3-methoxy-4-tetraz...)
Show SMILES COc1cc(ccc1-n1cnnn1)N(C(C(=O)NC1CCCCC1)c1ccc(C)cc1)C(=O)Cc1cccs1
Show InChI InChI=1S/C29H32N6O3S/c1-20-10-12-21(13-11-20)28(29(37)31-22-7-4-3-5-8-22)35(27(36)18-24-9-6-16-39-24)23-14-15-25(26(17-23)38-2)34-19-30-32-33-34/h6,9-17,19,22,28H,3-5,7-8,18H2,1-2H3,(H,31,37)
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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair