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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 412.9
BDBM68112

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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))
BDBM68112
PNG
(MLS000732248 | SMR000316550 | [1-[(7-chloranyl-3-m...)
Show SMILES Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.50E+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)
BDBM68112
PNG
(MLS000732248 | SMR000316550 | [1-[(7-chloranyl-3-m...)
Show SMILES Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.08E+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)
BDBM68112
PNG
(MLS000732248 | SMR000316550 | [1-[(7-chloranyl-3-m...)
Show SMILES Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.08E+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
Protein LANA1


(Human herpesvirus 8)
BDBM68112
PNG
(MLS000732248 | SMR000316550 | [1-[(7-chloranyl-3-m...)
Show SMILES Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
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UniChem

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PCBioAssay
n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM68112
PNG
(MLS000732248 | SMR000316550 | [1-[(7-chloranyl-3-m...)
Show SMILES Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>8.92E+4n/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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2QC0233
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM68112
PNG
(MLS000732248 | SMR000316550 | [1-[(7-chloranyl-3-m...)
Show SMILES Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2c(Cl)cccc12
Show InChI InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PCBioAssay
n/an/an/an/a>9.25E+4n/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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KK99CT
More data for this
Ligand-Target Pair