Details of the Probe

General Information of Probe

Probe ID
LDPC0183
Probe Name
IBr-1b
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 521.625
Lipid-water partition coefficient (xlogp) 4.2004
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H31N7O2
Canonical SMILES
C#CCCNC(=O)C(=C)CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChI
InChI=1S/C30H31N7O2/c1-3-4-16-32-30(38)21(2)18-36-17-8-9-23(19-36)37-29-26(28(31)33-20-34-29)27(35-37)22-12-14-25(15-13-22)39-24-10-6-5-7-11-24/h1,5-7,10-15,20,23H,2,4,8-9,16-19H2,(H,32,38)(H2,31,33,34)/t23-/m1/s1
InChIKey
WISBBVCQCPSREJ-HSZRJFAPSA-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
Adenosine kinase (ADK) LDTP04689 20.00  LDD0306 
Adenosine kinase (ADK) LDTP04689 20.00  LDD0306 
Cytochrome b5 type B (CYB5B) LDTP00697 15.09  LDD0306 
Cytochrome b5 type B (CYB5B) LDTP00697 15.09  LDD0306 
Triosephosphate isomerase (TPI1) LDTP04851 6.78  LDD0306 
Triosephosphate isomerase (TPI1) LDTP04851 6.78  LDD0306 
Tyrosine-protein kinase Blk (BLK) LDTP04414 20.00  LDD0306 
Tyrosine-protein kinase Blk (BLK) LDTP04414 20.00  LDD0306 
Tyrosine-protein kinase BTK (BTK) LDTP05478 C481(20.00)  LDD0306 
Tyrosine-protein kinase BTK (BTK) LDTP05478 C481(20.00)  LDD0306 
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⏷ Show the Full List of 10 Enzyme
4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 20.00  LDD0306 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 20.00  LDD0306 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 6.94  LDD0306 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 6.94  LDD0306 
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Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs DMSO
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
100 nM
Quantitative Method
LFQ
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model
Osteosarcoma [ICD-11:2B51]
Model Name
Human osteosarcoma cell lysate (MINO)
Interaction Atlas ID
 LDD0306 
Download The Altas

References

1 Site-Specific Labeling of Endogenous Proteins Using CoLDR Chemistry. J Am Chem Soc. 2021 Dec 8;143(48):20095-20108. doi: 10.1021/jacs.1c06167. Epub 2021 Nov 24.