Details of the Probe

General Information of Probe

Probe ID
LDPC0630
Probe Name
C414
Synonyms
Z4282860224
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 323.4
Lipid-water partition coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H23F2N3O
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-1-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)propan-1-one
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)N2CCC3(CCC(C3)(F)F)CC2
InChI
InChI=1S/C17H23F2N3O/c1-2-3-5-17(20-21-17)6-4-14(23)22-11-9-15(10-12-22)7-8-16(18,19)13-15/h1H,3-13H2
InChIKey
GRYHDGOGESGYSJ-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

17 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 18.25  LDD2070 
Cathepsin B (CTSB) LDTP02223 7.52  LDD2070 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 31.12  LDD2070 
E3 ubiquitin-protein ligase BRE1B (RNF40) LDTP01141 11.55  LDD2070 
E3 ubiquitin-protein ligase TRIM21 (TRIM21) LDTP03001 5.17  LDD2070 
Lipid droplet-associated hydrolase (LDAH) LDTP16007 14.12  LDD2070 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 14.12  LDD2070 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 9.00  LDD2070 
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 13.83  LDD2070 
NADH dehydrogenase 1 beta subcomplex subunit 3 (NDUFB3) LDTP00832 5.21  LDD2070 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 5.24  LDD2070 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 7.21  LDD2070 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 5.28  LDD2070 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 5.98  LDD2070 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 5.82  LDD2070 
TLC domain-containing protein 1 (TLCD1) LDTP10182 9.58  LDD2070 
Trifunctional enzyme subunit alpha, mitochondrial (HADHA) LDTP03912 6.11  LDD2070 
------------------------------------------------------------------------------------
⏷ Show the Full List of 17 Enzyme
9 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
BOS complex subunit NCLN (NCLN) LDTP10036 6.68  LDD2070 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 16.91  LDD2070 
MFS-type transporter SLC18B1 (SLC18B1) LDTP07462 7.21  LDD2070 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 15.14  LDD2070 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 5.43  LDD2070 
Proton-coupled amino acid transporter 1 (SLC36A1) LDTP08016 5.24  LDD2070 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 5.24  LDD2070 
Transmembrane protein 199 (TMEM199) LDTP08881 9.51  LDD2070 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 14.93  LDD2070 
------------------------------------------------------------------------------------
⏷ Show the Full List of 9 Transporter and channel
4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 7.78  LDD2070 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 11.00  LDD2070 
Protein unc-119 homolog B (UNC119B) LDTP00105 11.55  LDD2070 
Synaptic vesicle glycoprotein 2A (SV2A) LDTP07934 5.62  LDD2070 
------------------------------------------------------------------------------------

Full Information of The Labelling Profiles of This Probe

Quantification: AfBPP Probe vs Negative Probe
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
Probe:50uM; negative probe:50uM
Quantitative Method
TMT
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cells (HEK-293T)
Note
Negative probe:C#CCCC1(CCC(NC)=O)N=N1
Interaction Atlas ID
 LDD2070 
Download The Altas

References

1 Large-scale chemoproteomics expedites ligand discovery and predicts ligand behavior in cells. Science. 2024 Apr 26;384(6694):eadk5864. doi: 10.1126/science.adk5864. Epub 2024 Apr 26.
Mass spectrometry data entry: PXD041587