Details of the Probe

General Information of Probe

Probe ID
LDPC0449
Probe Name
C215
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.384
Lipid-water partition coefficient (xlogp) 2.2539
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H21N3O3
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)c2c([H])c([H])c(C3(OC([H])([H])[H])C([H])([H])OC3([H])[H])c([H])c2[H])N=N1
InChI
InChI=1S/C18H21N3O3/c1-3-4-9-18(20-21-18)10-11-19-16(22)14-5-7-15(8-6-14)17(23-2)12-24-13-17/h1,5-8H,4,9-13H2,2H3,(H,19,22)
InChIKey
TYRYJKDXUMTZEA-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
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 7.16  LDD1889 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 5.03  LDD1889 
Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 6.96  LDD1889 
Endoplasmic reticulum metallopeptidase 1 (ERMP1) LDTP08017 6.45  LDD1889 
FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1) LDTP10188 5.46  LDD1889 
Glycerol-3-phosphate acyltransferase 1, mitochondrial (GPAM) LDTP12253 12.73  LDD1889 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 11.00  LDD1889 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 10.56  LDD1889 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 4.96  LDD1889 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 7.41  LDD1889 
Nardilysin (NRDC) LDTP00886 5.03  LDD1889 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 13.00  LDD1889 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 4.92  LDD1889 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 8.17  LDD1889 
Squalene synthase (FDFT1) LDTP03842 5.82  LDD1889 
Succinate-semialdehyde dehydrogenase, mitochondrial (ALDH5A1) LDTP04438 7.01  LDD1889 
Thimet oligopeptidase (THOP1) LDTP04542 7.06  LDD1889 
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⏷ Show the Full List of 17 Enzyme
15 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
BRI3-binding protein (BRI3BP) LDTP15648 6.32  LDD1889 
Cation-dependent mannose-6-phosphate receptor (M6PR) LDTP03061 5.06  LDD1889 
Magnesium transporter NIPA3 (NIPAL1) LDTP17362 9.32  LDD1889 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 8.22  LDD1889 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 10.41  LDD1889 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 8.82  LDD1889 
NPC intracellular cholesterol transporter 1 (NPC1) LDTP00541 5.03  LDD1889 
Protein GPR107 (GPR107) LDTP07236 6.73  LDD1889 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 6.50  LDD1889 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 7.89  LDD1889 
STARD3 N-terminal-like protein (STARD3NL) LDTP01671 5.03  LDD1889 
Sugar transporter SWEET1 (SLC50A1) LDTP11136 7.16  LDD1889 
Transmembrane protein 199 (TMEM199) LDTP08881 5.06  LDD1889 
Transmembrane protein 205 (TMEM205) LDTP07667 99.73  LDD1889 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 9.06  LDD1889 
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⏷ Show the Full List of 15 Transporter and channel
11 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
C-type mannose receptor 2 (MRC2) LDTP13114 5.74  LDD1889 
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.94  LDD1889 
HAUS augmin-like complex subunit 4 (HAUS4) LDTP11978 9.92  LDD1889 
Kinetochore-associated protein 1 (KNTC1) LDTP04382 16.00  LDD1889 
Large proline-rich protein BAG6 (BAG6) LDTP04094 13.09  LDD1889 
Neuferricin (CYB5D2) LDTP15623 13.18  LDD1889 
Oxysterol-binding protein-related protein 6 (OSBPL6) LDTP11533 11.88  LDD1889 
Protein unc-119 homolog A (UNC119) LDTP05868 22.32  LDD1889 
Protein unc-119 homolog B (UNC119B) LDTP00105 8.75  LDD1889 
Rab9 effector protein with kelch motifs (RABEPK) LDTP08130 6.11  LDD1889 
TraB domain-containing protein (TRABD) LDTP19963 5.98  LDD1889 
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⏷ Show the Full List of 11 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
 LDD1889 
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