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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
BDBM54915
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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
SUMO-activating enzyme subunit 1/2


(Homo sapiens (Human))
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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US Patent
n/an/a 500n/an/an/an/an/an/a



City of Hope; Sanford-Burnham Medical Research Institute

US Patent


Assay Description
Through the Molecular Library Probe Production Center Network (MLPCN), at least 300,000 compounds were screened using a TR-FRET method, an ALPHASCREE...


US Patent US9045483 (2015)


BindingDB Entry DOI: 10.7270/Q20R9N48
More data for this
Ligand-Target Pair
SUMO-conjugating enzyme UBC9


(Homo sapiens (Human))
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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n/an/a 680n/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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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n/an/a 750n/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
Plectin


(Homo sapiens (Human))
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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n/an/a 1.60E+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
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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n/an/a 1.83E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/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
Plectin


(Homo sapiens (Human))
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM54915
PNG
(MLS000588658 | N-(1-butyl-3-tosyl-pyrrolo[3,2-b]qu...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccccc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccc(C)cc1
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)20-16-14-19(2)15-17-20)27(31)30-37(34,35)21-10-6-5-7-11-21/h5-17,30H,3-4,18H2,1-2H3
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n/an/an/an/a 1.83E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair