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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 421.4
BDBM50213
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 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)
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 170n/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)
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 170n/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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 5.39E+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: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 6.34E+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
SUMO-conjugating enzyme UBC9


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 1.23E+4n/an/an/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 (2010)


BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 1.38E+4n/an/an/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 (2010)


BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
Neutrophil cytosol factor 1 [S99G]


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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n/an/a 5.00E+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: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50213
PNG
(3-Hydroxy-naphthalene-2-carboxylic acid (1-benzyl-...)
Show SMILES Oc1cc2ccccc2cc1C(=O)N\N=C1/C(=O)N(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)/b27-24-
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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