Details of the Probe

General Information of Probe

Probe ID
LDPC0195
Probe Name
SAHA-CA-3PAP
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 884.385
Lipid-water partition coefficient (xlogp) 3.5919
Rotatable Bond Count (rotbonds) 31
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C38H58ClN9O13
Canonical SMILES
CC1(CCCN(CCNC(=O)OCCNC(=O)OCC=CCOC(=O)NCCOC(=O)NCCOCCCCCCCl)C(=O)c2ccc(NC(=O)CCC(=O)NO)cc2)N=N1
InChI
InChI=1S/C38H58ClN9O13/c1-38(46-47-38)15-8-21-48(33(51)29-9-11-30(12-10-29)44-31(49)13-14-32(50)45-56)22-17-40-34(52)60-27-19-42-35(53)58-24-6-7-25-59-36(54)43-20-28-61-37(55)41-18-26-57-23-5-3-2-4-16-39/h6-7,9-12,56H,2-5,8,13-28H2,1H3,(H,40,52)(H,41,55)(H,42,53)(H,43,54)(H,44,49)(H,45,50)/b7-6+
InChIKey
GLLNPFHWKYJHNO-VOTSOKGWSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, mitochondrial (DLAT) LDTP02497 4.00  LDD0363 
Histone deacetylase 1 (HDAC1) LDTP05918 N.A.  LDD0363 
Histone deacetylase 2 (HDAC2) LDTP09865 8.71  LDD0363 
Histone deacetylase 6 (HDAC6) LDTP13136 N.A.  LDD0363 
Isochorismatase domain-containing protein 2 (ISOC2) LDTP18123 10.37  LDD0363 
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1 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Metastasis-associated protein MTA2 (MTA2) LDTP01414 N.A.  LDD0363 
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3 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Paired amphipathic helix protein Sin3a (SIN3A) LDTP10823 N.A.  LDD0363 
Splicing factor 1 (SF1) LDTP06429 6.00  LDD0363 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 N.A.  LDD0363 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0096  SAHA 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
SAHA
 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
 LDD0363 
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.