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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 425.3
BDBM68163
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68163
PNG
(2-[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]...)
Show SMILES OC(CNCC(c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
KEGG

UniProtKB/SwissProt

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PCBioAssay
n/an/a 1.70E+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)
BDBM68163
PNG
(2-[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]...)
Show SMILES OC(CNCC(c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
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n/an/a 1.70E+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))
BDBM68163
PNG
(2-[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]...)
Show SMILES OC(CNCC(c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
PDB

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n/an/a 9.39E+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
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM68163
PNG
(2-[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]...)
Show SMILES OC(CNCC(c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
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n/an/a 1.34E+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 (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2930RT9
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM68163
PNG
(2-[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]...)
Show SMILES OC(CNCC(c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
PDB
MMDB

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n/an/a 6.95E+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 (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM68163
PNG
(2-[[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]...)
Show SMILES OC(CNCC(c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C24H22Cl2N2O/c25-17-10-11-18(22(26)12-17)20(21-14-28-23-9-5-4-8-19(21)23)13-27-15-24(29)16-6-2-1-3-7-16/h1-12,14,20,24,27-29H,13,15H2
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n/an/an/an/a 1.52E+4n/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/Q22N50RJ
More data for this
Ligand-Target Pair