Details of the Probe

General Information of Probe

Probe ID
LDPC0200
Probe Name
KIRA6 AfBP
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 667.696
Lipid-water partition coefficient (xlogp) 7.5015
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C35H32F3N9O2
Canonical SMILES
C#CCCC1(CCC(=O)NC(C)(C)c2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c3c(N)nccn23)N=N1
InChI
InChI=1S/C35H32F3N9O2/c1-4-5-16-34(45-46-34)17-15-27(48)44-33(2,3)31-43-28(29-30(39)40-18-19-47(29)31)25-13-14-26(24-12-7-6-11-23(24)25)42-32(49)41-22-10-8-9-21(20-22)35(36,37)38/h1,6-14,18-20H,5,15-17H2,2-3H3,(H2,39,40)(H,44,48)(H2,41,42,49)
InChIKey
CHHLVSAKZQFWMD-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

10 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Alanine--tRNA ligase, cytoplasmic (AARS1) LDTP04262 N.A.  LDD0378 
Bifunctional glutamate/proline--tRNA ligase (EPRS1) LDTP02222 N.A.  LDD0378 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 N.A.  LDD0378 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 N.A.  LDD0378 
L-lactate dehydrogenase B chain (LDHB) LDTP02179 N.A.  LDD0378 
Phosphoglycerate kinase 1 (PGK1) LDTP01787 N.A.  LDD0378 
Phospholipase A-2-activating protein (PLAA) LDTP13814 N.A.  LDD0378 
Protein phosphatase 1G (PPM1G) LDTP00616 N.A.  LDD0378 
Sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1) LDTP02067 N.A.  LDD0378 
V-type proton ATPase catalytic subunit A (ATP6V1A) LDTP03859 N.A.  LDD0378 
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⏷ Show the Full List of 10 Enzyme
8 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apoptosis regulator BAX (BAX) LDTP05528 N.A.  LDD0378 
B-cell receptor-associated protein 31 (BCAP31) LDTP04426 N.A.  LDD0378 
Caveolin-1 (CAV1) LDTP05394 N.A.  LDD0378 
Importin subunit beta-1 (KPNB1) LDTP06242 N.A.  LDD0378 
Importin-7 (IPO7) LDTP01574 N.A.  LDD0378 
Neutral amino acid transporter B(0) (SLC1A5) LDTP06462 N.A.  LDD0378 
Secretory carrier-associated membrane protein 3 (SCAMP3) LDTP00451 N.A.  LDD0378 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 N.A.  LDD0378 
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⏷ Show the Full List of 8 Transporter and channel
4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Integrin alpha-3 (ITGA3) LDTP03342 N.A.  LDD0378 
Protein S100-A4 (S100A4) LDTP03361 N.A.  LDD0378 
Tubulin beta-2A chain (TUBB2A) LDTP05998 N.A.  LDD0378 
Tubulin beta-3 chain (TUBB3) LDTP05904 N.A.  LDD0378 
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Full Information of The Labelling Profiles of This Probe

Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
10 uM
Quantitative Method
LFQ
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Skin
Disease Model
Amelanotic melanoma [ICD-11:2C30]
Model Name
Human amelanotic melanoma cell lysate (A-375)
Interaction Atlas ID
 LDD0378 
Download The Altas

References

1 Kinase Photoaffinity Labeling Reveals Low Selectivity Profile of the IRE1 Targeting Imidazopyrazine-Based KIRA6 Inhibitor. ACS Chem Biol. 2020 Dec 18;15(12):3106-3111. doi: 10.1021/acschembio.0c00802. Epub 2020 Dec 8.
Mass spectrometry data entry: PXD022628