Details of the Probe

General Information of Probe

Probe ID
LDPC0373
Probe Name
C131
Synonyms
Z3410164044
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 353.4
Lipid-water partition coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H19N5O3
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(2,6-dioxo-1,3-diazinan-4-yl)phenyl]propanamide
Canonical SMILES
C#CCCC1(N=N1)CCC(=O)NC2=CC=C(C=C2)C3CC(=O)NC(=O)N3
InChI
InChI=1S/C18H19N5O3/c1-2-3-9-18(22-23-18)10-8-15(24)19-13-6-4-12(5-7-13)14-11-16(25)21-17(26)20-14/h1,4-7,14H,3,8-11H2,(H,19,24)(H2,20,21,25,26)
InChIKey
WXKHQSAWWUUKSP-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

24 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Adenosine kinase (ADK) LDTP04689 16.68  LDD1813 
Anaphase-promoting complex subunit 7 (ANAPC7) LDTP13409 5.06  LDD1813 
Beta-glucuronidase (GUSB) LDTP02260 4.92  LDD1813 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 7.94  LDD1813 
Catechol O-methyltransferase (COMT) LDTP03145 6.96  LDD1813 
Ceramide synthase 1 (CERS1) LDTP03394 5.62  LDD1813 
Ceramide synthase 2 (CERS2) LDTP10329 5.28  LDD1813 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 6.41  LDD1813 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 4.92  LDD1813 
Endoplasmic reticulum protein SC65 (P3H4) LDTP09874 6.15  LDD1813 
Epoxide hydrolase 1 (EPHX1) LDTP02175 15.56  LDD1813 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 17.39  LDD1813 
Inhibitor of nuclear factor kappa-B kinase subunit alpha (CHUK) LDTP00538 7.52  LDD1813 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 5.46  LDD1813 
NAD kinase 2, mitochondrial (NADK2) LDTP06839 23.92  LDD1813 
Neurolysin, mitochondrial (NLN) LDTP11494 5.46  LDD1813 
Peptidyl-prolyl cis-trans isomerase FKBP14 (FKBP14) LDTP12720 10.63  LDD1813 
Peroxisomal trans-2-enoyl-CoA reductase (PECR) LDTP11437 6.96  LDD1813 
Phosphatidylinositol 4-kinase type 2-alpha (PI4K2A) LDTP11209 6.06  LDD1813 
Prolyl 3-hydroxylase 1 (P3H1) LDTP06750 22.01  LDD1813 
Prostaglandin reductase 2 (PTGR2) LDTP08979 7.78  LDD1813 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 7.26  LDD1813 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 6.28  LDD1813 
Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADVL) LDTP04289 7.57  LDD1813 
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⏷ Show the Full List of 24 Enzyme
4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.35  LDD1813 
Protein sel-1 homolog 1 (SEL1L) LDTP13164 5.43  LDD1813 
Translocon-associated protein subunit alpha (SSR1) LDTP04033 6.77  LDD1813 
Transmembrane protein 205 (TMEM205) LDTP07667 7.16  LDD1813 
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1 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Y-box-binding protein 1 (YBX1) LDTP05065 6.11  LDD1813 
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14 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Ankyrin repeat and LEM domain-containing protein 2 (ANKLE2) LDTP08364 5.17  LDD1813 
Apolipoprotein L2 (APOL2) LDTP11076 5.58  LDD1813 
Calumenin (CALU) LDTP00887 13.00  LDD1813 
Centrosomal protein 43 (CEP43) LDTP01652 12.55  LDD1813 
Cytoplasmic dynein 1 light intermediate chain 1 (DYNC1LI1) LDTP14250 14.12  LDD1813 
DnaJ homolog subfamily B member 11 (DNAJB11) LDTP13152 4.92  LDD1813 
Inhibitor of nuclear factor kappa-B kinase-interacting protein (IKBIP) LDTP07891 5.54  LDD1813 
Neudesin (NENF) LDTP13630 9.92  LDD1813 
Neuferricin (CYB5D2) LDTP15623 24.25  LDD1813 
Nucleobindin-2 (NUCB2) LDTP05160 5.58  LDD1813 
Rab9 effector protein with kelch motifs (RABEPK) LDTP08130 5.39  LDD1813 
Reticulocalbin-1 (RCN1) LDTP06352 5.46  LDD1813 
Reticulocalbin-2 (RCN2) LDTP06097 9.65  LDD1813 
RNA-binding protein 3 (RBM3) LDTP05226 5.17  LDD1813 
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⏷ Show the Full List of 14 Other

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
 LDD1813 
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