BDBM32678 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one::1-[5-(methylthio)-3-phenyl-1,2,4-triazol-1-yl]-1-butanone::1-[5-(methylthio)-3-phenyl-1,2,4-triazol-1-yl]butan-1-one::1-butyryl-3-phenyl-1H-1,2,4-triazol-5-ylmethylsulfide::MLS000550153::SMR000113998::cid_828558

SMILES CCCC(=O)n1nc(nc1SC)-c1ccccc1

InChI Key InChIKey=SHTPAJZHXKCXLP-UHFFFAOYSA-N

Data  3 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 32678   

TargetProthrombin(Human)
Pcmd

Curated by PubChem BioAssay
LigandPNGBDBM32678(SMR000113998 | cid_828558 | 1-(5-methylsulfanyl-3-...)
Affinity DataIC50: 935nMpH: 7.5 T: 2°CAssay Description:HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/9/2009
Entry Details
PCBioAssay
TargetCoagulation factor XI(Human)
Pcmd

Curated by PubChem BioAssay
LigandPNGBDBM32678(SMR000113998 | cid_828558 | 1-(5-methylsulfanyl-3-...)
Affinity DataIC50: 5.00E+4nMAssay Description:Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/30/2011
Entry Details
PCBioAssay
TargetCoagulation factor XI(Human)
Pcmd

Curated by PubChem BioAssay
LigandPNGBDBM32678(SMR000113998 | cid_828558 | 1-(5-methylsulfanyl-3-...)
Affinity DataIC50: 5.00E+4nMpH: 7.4 T: 2°CAssay Description:Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/26/2009
Entry Details
PCBioAssay