Details of the Probe

General Information of Probe

Probe ID
LDPC0472
Probe Name
C239
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 312.329
Lipid-water partition coefficient (xlogp) 2.4257
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H16N4O3
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])c2c([H])c([H])c([H])c3c2oc(=O)n3C([H])([H])[H])N=N1
InChI
InChI=1S/C16H16N4O3/c1-3-4-9-16(18-19-16)10-8-13(21)17-11-6-5-7-12-14(11)23-15(22)20(12)2/h1,5-7H,4,8-10H2,2H3,(H,17,21)
InChIKey
TWLMFRNWTKWMSU-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

53 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
5'-3' exonuclease PLD3 (PLD3) LDTP08476 26.91  LDD1912 
Adenosine deaminase (ADA) LDTP01803 17.03  LDD1912 
Alkyldihydroxyacetonephosphate synthase, peroxisomal (AGPS) LDTP00186 10.06  LDD1912 
Apoptosis-inducing factor 1, mitochondrial (AIFM1) LDTP01687 9.78  LDD1912 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 6.82  LDD1912 
Beta-hexosaminidase subunit alpha (HEXA) LDTP02169 6.02  LDD1912 
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5) LDTP01241 9.32  LDD1912 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.74  LDD1912 
Cartilage-associated protein (CRTAP) LDTP01300 6.50  LDD1912 
Ceramide synthase 1 (CERS1) LDTP03394 7.41  LDD1912 
Ceramide synthase 2 (CERS2) LDTP10329 15.56  LDD1912 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 7.06  LDD1912 
E3 ubiquitin-protein ligase RNF14 (RNF14) LDTP13154 5.54  LDD1912 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 6.77  LDD1912 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.41  LDD1912 
Exonuclease 1 (EXO1) LDTP13751 6.73  LDD1912 
Exosome complex component CSL4 (EXOSC1) LDTP13968 5.43  LDD1912 
Ferrochelatase, mitochondrial (FECH) LDTP03198 19.03  LDD1912 
Glutathione S-transferase A4 (GSTA4) LDTP00575 5.82  LDD1912 
Heme oxygenase 1 (HMOX1) LDTP02359 6.36  LDD1912 
Heme oxygenase 2 (HMOX2) LDTP03540 9.00  LDD1912 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 5.90  LDD1912 
Isoleucine--tRNA ligase, mitochondrial (IARS2) LDTP12588 6.63  LDD1912 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 9.65  LDD1912 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 5.66  LDD1912 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 9.13  LDD1912 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 6.36  LDD1912 
Lysosomal protective protein (CTSA) LDTP02505 5.78  LDD1912 
Lysosomal thioesterase PPT2 (PPT2) LDTP13620 5.98  LDD1912 
Macrophage migration inhibitory factor (MIF) LDTP02713 11.96  LDD1912 
NADH dehydrogenase 1 beta subcomplex subunit 9 (NDUFB9) LDTP14276 6.87  LDD1912 
NADH-ubiquinone oxidoreductase chain 1 (MT-ND1) LDTP01982 8.11  LDD1912 
Nardilysin (NRDC) LDTP00886 7.67  LDD1912 
Palmitoyl-protein thioesterase 1 (PPT1) LDTP04388 7.52  LDD1912 
Peroxisomal leader peptide-processing protease (TYSND1) LDTP06720 6.63  LDD1912 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.78  LDD1912 
Presequence protease, mitochondrial (PITRM1) LDTP07003 5.58  LDD1912 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 6.96  LDD1912 
Prolyl 4-hydroxylase subunit alpha-1 (P4HA1) LDTP02679 5.82  LDD1912 
Prostaglandin reductase 1 (PTGR1) LDTP06227 7.57  LDD1912 
Prostaglandin reductase 2 (PTGR2) LDTP08979 6.77  LDD1912 
Prostaglandin reductase 3 (PTGR3) LDTP15422 5.78  LDD1912 
Proteasome subunit beta type-7 (PSMB7) LDTP10862 5.62  LDD1912 
Protein O-GlcNAcase (OGA) LDTP00988 6.82  LDD1912 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 9.19  LDD1912 
Puromycin-sensitive aminopeptidase (NPEPPS) LDTP04712 7.16  LDD1912 
Putative phospholipase B-like 2 (PLBD2) LDTP09256 8.75  LDD1912 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 8.69  LDD1912 
RNA cytosine C(5)-methyltransferase NSUN2 (NSUN2) LDTP05588 6.45  LDD1912 
Soluble calcium-activated nucleotidase 1 (CANT1) LDTP09620 15.56  LDD1912 
Tissue alpha-L-fucosidase (FUCA1) LDTP02006 7.06  LDD1912 
Tripeptidyl-peptidase 1 (TPP1) LDTP00428 6.68  LDD1912 
Ubiquitin carboxyl-terminal hydrolase 47 (USP47) LDTP10495 6.11  LDD1912 
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⏷ Show the Full List of 53 Enzyme
21 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
High affinity cationic amino acid transporter 1 (SLC7A1) LDTP03559 5.74  LDD1912 
Lysosome membrane protein 2 (SCARB2) LDTP06034 8.51  LDD1912 
Magnesium transporter NIPA3 (NIPAL1) LDTP17362 13.64  LDD1912 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 9.78  LDD1912 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 10.13  LDD1912 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 8.82  LDD1912 
Mitochondrial inner membrane protein OXA1L (OXA1L) LDTP06308 5.78  LDD1912 
Mpv17-like protein 2 (MPV17L2) LDTP14952 9.58  LDD1912 
NPC intracellular cholesterol transporter 1 (NPC1) LDTP00541 6.41  LDD1912 
Protein GPR107 (GPR107) LDTP07236 7.41  LDD1912 
Protein GPR108 (GPR108) LDTP12383 9.71  LDD1912 
Proton-coupled amino acid transporter 1 (SLC36A1) LDTP08016 8.17  LDD1912 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 8.34  LDD1912 
Sideroflexin-4 (SFXN4) LDTP07531 14.32  LDD1912 
Solute carrier family 25 member 32 (SLC25A32) LDTP11813 5.58  LDD1912 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 8.51  LDD1912 
Transmembrane 9 superfamily member 3 (TM9SF3) LDTP18448 5.35  LDD1912 
Transmembrane protein 199 (TMEM199) LDTP08881 6.87  LDD1912 
Transmembrane protein 87A (TMEM87A) LDTP15481 5.78  LDD1912 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 9.06  LDD1912 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 7.57  LDD1912 
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⏷ Show the Full List of 21 Transporter and channel
16 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apolipoprotein L2 (APOL2) LDTP11076 6.77  LDD1912 
Centrosomal protein 43 (CEP43) LDTP01652 5.66  LDD1912 
Clustered mitochondria protein homolog (CLUH) LDTP14486 13.36  LDD1912 
Desmin (DES) LDTP02913 5.62  LDD1912 
Diablo IAP-binding mitochondrial protein (DIABLO) LDTP12468 6.96  LDD1912 
HAUS augmin-like complex subunit 4 (HAUS4) LDTP11978 5.43  LDD1912 
Hepatoma-derived growth factor-related protein 2 (HDGFL2) LDTP08081 8.22  LDD1912 
Large proline-rich protein BAG6 (BAG6) LDTP04094 8.82  LDD1912 
Neuferricin (CYB5D2) LDTP15623 18.13  LDD1912 
Nucleobindin-2 (NUCB2) LDTP05160 5.35  LDD1912 
Optic atrophy 3 protein (OPA3) LDTP16006 5.35  LDD1912 
p53 and DNA damage-regulated protein 1 (PDRG1) LDTP16099 7.36  LDD1912 
Protein misato homolog 1 (MSTO1) LDTP11239 6.06  LDD1912 
Protein unc-119 homolog B (UNC119B) LDTP00105 9.65  LDD1912 
Small ribosomal subunit protein uS9m (MRPS9) LDTP14792 7.46  LDD1912 
TATA-binding protein-associated factor 2N (TAF15) LDTP09881 5.82  LDD1912 
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⏷ Show the Full List of 16 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
 LDD1912 
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