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BDBM30831 MLS000055622::N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]quinoxalinyl)-4-fluorobenzamide::N-(1-butyl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)-4-fluoranyl-benzamide::N-(1-butyl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)-4-fluoro-benzamide::N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide::SMR000060157::US9045483, 13::cid_2323827

SMILES: CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc12

InChI Key: InChIKey=IDHVGLAGCDWRFN-UHFFFAOYSA-N

Data: 2 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 4 hits for monomerid = 30831   
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
5-Hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM30831
PNG
(MLS000055622 | N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]...)
Show SMILES CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H18FN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
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PCBioAssay
n/an/an/an/a 2.15E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


Citation and Details
More data for this
Ligand-Target Pair
SUMO-activating enzyme


(Homo sapiens (Human))
BDBM30831
PNG
(MLS000055622 | N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]...)
Show SMILES CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H18FN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
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US Patent
n/an/a 760n/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...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM30831
PNG
(MLS000055622 | N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]...)
Show SMILES CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H18FN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
PDB
MMDB

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Article
PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
The Cdc25B Phosphatase HTS dose response confirmation has been developed to confirm actives identified in the Cdc25B HTS AID 368, screened at the Uni...


PubChem Bioassay (2006)

More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 3


(Homo sapiens (human))
BDBM30831
PNG
(MLS000055622 | N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]...)
Show SMILES CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H18FN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
NCI pathway
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Article
PCBioAssay
n/an/an/an/a>4.50E+4n/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 Networ...


PubChem Bioassay (2007)

More data for this
Ligand-Target Pair