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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 534.6
BDBM46566
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 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
Genome polyprotein


(Hepatitis C virus)
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
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UniProtKB/TrEMBL

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UniChem

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n/an/a 662n/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: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2XS5ST3
More data for this
Ligand-Target Pair
Plectin


(Homo sapiens (Human))
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
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n/an/a 3.41E+3n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2V1236D
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
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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)
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
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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/Q2NK3CGB
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
PDB

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n/an/a>5.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2P26WJQ
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
PDB

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PC cid
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UniChem

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PCBioAssay
n/an/a>5.00E+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 (2009)


BindingDB Entry DOI: 10.7270/Q2513WMG
More data for this
Ligand-Target Pair
Plectin


(Homo sapiens (Human))
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
PDB
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UniChem

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n/an/a 2.00E+5n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2QZ28D7
More data for this
Ligand-Target Pair