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BDBM34697 MLS000569396::N-(1-butan-2-yl-3-cyano-2-pyrrolo[3,2-b]quinoxalinyl)benzamide::N-(1-butan-2-yl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)benzamide::N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide::N-(3-cyano-1-sec-butyl-pyrrolo[3,2-b]quinoxalin-2-yl)benzamide::SMR000154973::US9073941, 1004::cid_4101144

SMILES: CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12

InChI Key: InChIKey=IFWNFAINJCODLT-UHFFFAOYSA-N

Data: 9 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 34697   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
MPI protein


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a>5.00E+4n/an/an/an/a7.423



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/an/an/a 4.60E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/an/an/a 2.95E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2902257
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2I


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a 3.51E+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)


Article DOI: 10.1021/cb4002602
BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair
SUMO1 activating enzyme subunit 1


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a 8.40E+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)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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US Patent
n/an/a>5.00E+3n/an/an/an/a7.0n/a



Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a>5.00E+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/Q2C827R9
More data for this
Ligand-Target Pair
SUMO-1-specific protease


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a 984n/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/Q27H1H10
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a 1.33E+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/Q2RJ4GZT
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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US Patent
n/an/a 870n/an/an/an/a7.0n/a



Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens (Human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)
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n/an/a 2.24E+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/Q2MS3R7H
More data for this
Ligand-Target Pair