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

20 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Alanine--tRNA ligase, cytoplasmic (AARS1) LDTP04262 N.A.  LDD0378 
Alanine--tRNA ligase, cytoplasmic (AARS1) LDTP04262 N.A.  LDD0378 
Bifunctional glutamate/proline--tRNA ligase (EPRS1) LDTP02222 N.A.  LDD0378 
Bifunctional glutamate/proline--tRNA ligase (EPRS1) LDTP02222 N.A.  LDD0378 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 N.A.  LDD0378 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 N.A.  LDD0378 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 N.A.  LDD0378 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 N.A.  LDD0378 
L-lactate dehydrogenase B chain (LDHB) LDTP02179 N.A.  LDD0378 
L-lactate dehydrogenase B chain (LDHB) LDTP02179 N.A.  LDD0378 
Phosphoglycerate kinase 1 (PGK1) LDTP01787 N.A.  LDD0378 
Phosphoglycerate kinase 1 (PGK1) LDTP01787 N.A.  LDD0378 
Phospholipase A-2-activating protein (PLAA) LDTP13814 N.A.  LDD0378 
Phospholipase A-2-activating protein (PLAA) LDTP13814 N.A.  LDD0378 
Protein phosphatase 1G (PPM1G) LDTP00616 N.A.  LDD0378 
Protein phosphatase 1G (PPM1G) LDTP00616 N.A.  LDD0378 
Sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1) LDTP02067 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 
V-type proton ATPase catalytic subunit A (ATP6V1A) LDTP03859 N.A.  LDD0378 
------------------------------------------------------------------------------------
⏷ Show the Full List of 20 Enzyme
16 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apoptosis regulator BAX (BAX) LDTP05528 N.A.  LDD0378 
Apoptosis regulator BAX (BAX) LDTP05528 N.A.  LDD0378 
B-cell receptor-associated protein 31 (BCAP31) LDTP04426 N.A.  LDD0378 
B-cell receptor-associated protein 31 (BCAP31) LDTP04426 N.A.  LDD0378 
Caveolin-1 (CAV1) LDTP05394 N.A.  LDD0378 
Caveolin-1 (CAV1) LDTP05394 N.A.  LDD0378 
Importin subunit beta-1 (KPNB1) LDTP06242 N.A.  LDD0378 
Importin subunit beta-1 (KPNB1) LDTP06242 N.A.  LDD0378 
Importin-7 (IPO7) LDTP01574 N.A.  LDD0378 
Importin-7 (IPO7) LDTP01574 N.A.  LDD0378 
Neutral amino acid transporter B(0) (SLC1A5) LDTP06462 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 
Secretory carrier-associated membrane protein 3 (SCAMP3) LDTP00451 N.A.  LDD0378 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 N.A.  LDD0378 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 N.A.  LDD0378 
------------------------------------------------------------------------------------
⏷ Show the Full List of 16 Transporter and channel
8 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Integrin alpha-3 (ITGA3) LDTP03342 N.A.  LDD0378 
Integrin alpha-3 (ITGA3) LDTP03342 N.A.  LDD0378 
Protein S100-A4 (S100A4) LDTP03361 N.A.  LDD0378 
Protein S100-A4 (S100A4) LDTP03361 N.A.  LDD0378 
Tubulin beta-2A chain (TUBB2A) LDTP05998 N.A.  LDD0378 
Tubulin beta-2A chain (TUBB2A) LDTP05998 N.A.  LDD0378 
Tubulin beta-3 chain (TUBB3) LDTP05904 N.A.  LDD0378 
Tubulin beta-3 chain (TUBB3) LDTP05904 N.A.  LDD0378 
------------------------------------------------------------------------------------
⏷ Show the Full List of 8 Other

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