Details of the Probe

General Information of Probe

Probe ID
LDPC0170
Probe Name
Propranolol-CA-4PAP
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 956.495
Lipid-water partition coefficient (xlogp) 5.8066
Rotatable Bond Count (rotbonds) 33
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C45H62ClN9O12
Canonical SMILES
[N-]=[N+]=Nc1ccc(CN(CCNC(=O)OCCNC(=O)OCC=CCOC(=O)NCCOC(=O)NCCOCCCCCCCl)C(=O)CCNCC(O)COc2cccc3ccccc23)cc1
InChI
InChI=1S/C45H62ClN9O12/c46-19-5-1-2-6-26-62-29-22-50-45(61)66-31-24-52-44(60)64-28-8-7-27-63-43(59)51-23-30-65-42(58)49-21-25-55(33-35-14-16-37(17-15-35)53-54-47)41(57)18-20-48-32-38(56)34-67-40-13-9-11-36-10-3-4-12-39(36)40/h3-4,7-17,38,48,56H,1-2,5-6,18-34H2,(H,49,58)(H,50,61)(H,51,59)(H,52,60)/b8-7+/t38-/m0/s1
InChIKey
JCHOROBXGLASEM-COVLVDCSSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Delta(14)-sterol reductase LBR (LBR) LDTP06200 4.10  LDD0271 
Palmitoyl-protein thioesterase 1 (PPT1) LDTP04388 4.00  LDD0271 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 4.92  LDD0271 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Lysosome membrane protein 2 (SCARB2) LDTP06034 4.60  LDD0271 
Protein tweety homolog 3 (TTYH3) LDTP11615 15.00  LDD0271 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 4.20  LDD0271 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0098  Propranolol 20 uM Human chronic myeloid leukemia cell lysate (K562) [1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
1 uM
Quantitative Method
LFQ
Competitor Name
Propranolol
 Competitor Info 
Competitor Concentration
20 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model
Chronic myeloid leukemia [ICD-11:2A20]
Model Name
Human chronic myeloid leukemia cell lysate (K562)
Interaction Atlas ID
 LDD0271 
Download The Altas

References

1 Streamlined Target Deconvolution Approach Utilizing a Single Photoreactive Chloroalkane Capture Tag. ACS Chem Biol. 2021 Feb 19;16(2):404-413. doi: 10.1021/acschembio.0c00987. Epub 2021 Feb 5.