Details of the Probe

General Information of Probe

Probe ID
LDPC0139
Probe Name
P13
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 228.255
Lipid-water partition coefficient (xlogp) 1.0652
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H12N4O
Canonical SMILES
C#CCOCc1ccc2c(NN)nncc2c1
InChI
InChI=1S/C12H12N4O/c1-2-5-17-8-9-3-4-11-10(6-9)7-14-16-12(11)15-13/h1,3-4,6-7H,5,8,13H2,(H,15,16)
InChIKey
QLOBYEGFNXYXIV-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

18 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Biotinidase (BTD) LDTP04030 20.00  LDD0203 
Biotinidase (BTD) LDTP04030 20.00  LDD0203 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 6.51  LDD0203 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 6.51  LDD0203 
Long-chain-fatty-acid--CoA ligase 1 (ACSL1) LDTP03662 11.50  LDD0203 
Long-chain-fatty-acid--CoA ligase 1 (ACSL1) LDTP03662 11.50  LDD0203 
Phosphatidylserine decarboxylase proenzyme, mitochondrial (PISD) LDTP13220 20.00  LDD0203 
Phosphatidylserine decarboxylase proenzyme, mitochondrial (PISD) LDTP13220 20.00  LDD0203 
S-adenosylmethionine decarboxylase proenzyme (AMD1) LDTP02918 10.01  LDD0203 
S-adenosylmethionine decarboxylase proenzyme (AMD1) LDTP02918 10.01  LDD0203 
Sterol O-acyltransferase 1 (SOAT1) LDTP03769 6.91  LDD0203 
Sterol O-acyltransferase 1 (SOAT1) LDTP03769 6.91  LDD0203 
Thymidylate synthase (TYMS) LDTP02055 14.33  LDD0203 
Thymidylate synthase (TYMS) LDTP02055 14.33  LDD0203 
Trimethyllysine dioxygenase, mitochondrial (TMLHE) LDTP12679 11.79  LDD0203 
Trimethyllysine dioxygenase, mitochondrial (TMLHE) LDTP12679 11.79  LDD0203 
V-type proton ATPase catalytic subunit A (ATP6V1A) LDTP03859 8.11  LDD0203 
V-type proton ATPase catalytic subunit A (ATP6V1A) LDTP03859 8.11  LDD0203 
------------------------------------------------------------------------------------
⏷ Show the Full List of 18 Enzyme
6 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 20.00  LDD0203 
Lysosome membrane protein 2 (SCARB2) LDTP06034 20.00  LDD0203 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 7.56  LDD0203 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 7.56  LDD0203 
Solute carrier family 15 member 4 (SLC15A4) LDTP08926 20.00  LDD0203 
Solute carrier family 15 member 4 (SLC15A4) LDTP08926 20.00  LDD0203 
------------------------------------------------------------------------------------
⏷ Show the Full List of 6 Transporter and channel
8 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Heme-binding protein 1 (HEBP1) LDTP16078 13.94  LDD0203 
Heme-binding protein 1 (HEBP1) LDTP16078 13.94  LDD0203 
Kelch-like ECH-associated protein 1 (KEAP1) LDTP06051 20.00  LDD0203 
Kelch-like ECH-associated protein 1 (KEAP1) LDTP06051 20.00  LDD0203 
Reticulon-4 (RTN4) LDTP12412 6.04  LDD0203 
Reticulon-4 (RTN4) LDTP12412 6.04  LDD0203 
Ribosome-binding protein 1 (RRBP1) LDTP13044 10.50  LDD0203 
Ribosome-binding protein 1 (RRBP1) LDTP13044 10.50  LDD0203 
------------------------------------------------------------------------------------
⏷ Show the Full List of 8 Other

Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0088  C45 1 mM Human normal cells (HEK-293T) [1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
1 mM
Quantitative Method
SILAC
Competitor Name
C45
 Competitor Info 
Competitor Concentration
1 mM
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cells (HEK-293T)
Interaction Atlas ID
 LDD0203 
Download The Altas

References

1 Discovery of Potent and Selective Inhibitors against Protein-Derived Electrophilic Cofactors. J Am Chem Soc. 2022 Mar 30;144(12):5377-5388. doi: 10.1021/jacs.1c12748. Epub 2022 Mar 2.