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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 454.5
BDBM46359
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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))
BDBM46359
PNG
(1-(6,7-Dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(CC1)c1c2CCCc2nc2ncnn12
Show InChI InChI=1S/C26H26N6O2/c33-24(29-19-9-11-21(12-10-19)34-20-5-2-1-3-6-20)18-13-15-31(16-14-18)25-22-7-4-8-23(22)30-26-27-17-28-32(25)26/h1-3,5-6,9-12,17-18H,4,7-8,13-16H2,(H,29,33)
PDB

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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 5.15E+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
Signal transducer and activator of transcription 3 [702-738,740-752]


(Homo sapiens (Human))
BDBM46359
PNG
(1-(6,7-Dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(CC1)c1c2CCCc2nc2ncnn12
Show InChI InChI=1S/C26H26N6O2/c33-24(29-19-9-11-21(12-10-19)34-20-5-2-1-3-6-20)18-13-15-31(16-14-18)25-22-7-4-8-23(22)30-26-27-17-28-32(25)26/h1-3,5-6,9-12,17-18H,4,7-8,13-16H2,(H,29,33)
UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 6.45E+3n/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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2TQ5ZXW
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM46359
PNG
(1-(6,7-Dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(CC1)c1c2CCCc2nc2ncnn12
Show InChI InChI=1S/C26H26N6O2/c33-24(29-19-9-11-21(12-10-19)34-20-5-2-1-3-6-20)18-13-15-31(16-14-18)25-22-7-4-8-23(22)30-26-27-17-28-32(25)26/h1-3,5-6,9-12,17-18H,4,7-8,13-16H2,(H,29,33)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 9.58E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM46359
PNG
(1-(6,7-Dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(CC1)c1c2CCCc2nc2ncnn12
Show InChI InChI=1S/C26H26N6O2/c33-24(29-19-9-11-21(12-10-19)34-20-5-2-1-3-6-20)18-13-15-31(16-14-18)25-22-7-4-8-23(22)30-26-27-17-28-32(25)26/h1-3,5-6,9-12,17-18H,4,7-8,13-16H2,(H,29,33)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.58E+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
Signal transducer and activator of transcription 1-alpha/beta


(Homo sapiens (Human))
BDBM46359
PNG
(1-(6,7-Dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(CC1)c1c2CCCc2nc2ncnn12
Show InChI InChI=1S/C26H26N6O2/c33-24(29-19-9-11-21(12-10-19)34-20-5-2-1-3-6-20)18-13-15-31(16-14-18)25-22-7-4-8-23(22)30-26-27-17-28-32(25)26/h1-3,5-6,9-12,17-18H,4,7-8,13-16H2,(H,29,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PCBioAssay
n/an/a>5.57E+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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K935ZR
More data for this
Ligand-Target Pair