Details of the Probe

General Information of Probe

Probe ID
LDPC0167
Probe Name
SAHA-CA-4PAP
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1239.816
Lipid-water partition coefficient (xlogp) 6.4317
Rotatable Bond Count (rotbonds) 52
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C56H87ClN10O19
Canonical SMILES
[N-]=[N+]=Nc1ccc(CN(CCNC(=O)OCCOCCOCCNC(=O)OCC=CCOC(=O)NCCOCCOCCOC(=O)NCCOCCOCCOCCCCCCCl)C(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1
InChI
InChI=1S/C56H87ClN10O19/c57-21-7-3-4-8-27-76-33-37-80-38-34-77-32-25-62-56(74)86-44-42-82-40-36-79-31-24-61-55(73)84-29-10-9-28-83-54(72)60-23-30-78-35-39-81-41-43-85-53(71)59-22-26-67(45-46-13-17-49(18-14-46)64-66-58)52(70)47-15-19-48(20-16-47)63-50(68)11-5-1-2-6-12-51(69)65-75/h9-10,13-20,75H,1-8,11-12,21-45H2,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,68)(H,65,69)/b10-9+
InChIKey
VQBDBGNYSJPKEX-MDZDMXLPSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

27 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
2-aminoethanethiol dioxygenase (ADO) LDTP10828 11.50  LDD0269 
Beta-glucuronidase (GUSB) LDTP02260 5.50  LDD0269 
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (MTHFD2) LDTP02706 4.00  LDD0360 
CDGSH iron-sulfur domain-containing protein 1 (CISD1) LDTP12873 6.00  LDD0360 
Cytochrome b-c1 complex subunit 8 (UQCRQ) LDTP00486 5.00  LDD0269 
Cytochrome c oxidase assembly factor 7 (COA7) LDTP10137 4.00  LDD0360 
E3 ubiquitin-protein ligase MARCHF5 (MARCHF5) LDTP12757 5.70  LDD0269 
Eukaryotic initiation factor 4A-II (EIF4A2) LDTP06089 15.30  LDD0269 
Fatty acid CoA ligase Acsl3 (ACSL3) LDTP01634 4.33  LDD0269 
Histone acetyltransferase type B catalytic subunit (HAT1) LDTP00479 4.00  LDD0361 
Histone deacetylase 1 (HDAC1) LDTP05918 20.00  LDD0269 
Histone deacetylase 2 (HDAC2) LDTP09865 20.00  LDD0269 
Histone deacetylase 3 (HDAC3) LDTP00622 20.00  LDD0269 
Histone deacetylase 6 (HDAC6) LDTP13136 20.00  LDD0269 
Histone deacetylase 8 (HDAC8) LDTP11433 7.00  LDD0269 
Isochorismatase domain-containing protein 2 (ISOC2) LDTP18123 4.76  LDD0269 
Kinesin-like protein KIF2C (KIF2C) LDTP10935 5.30  LDD0269 
Lysine-specific histone demethylase 1A (KDM1A) LDTP00957 10.70  LDD0269 
Methionine--tRNA ligase, cytoplasmic (MARS1) LDTP04730 4.25  LDD0269 
Minor histocompatibility antigen H13 (HM13) LDTP09396 4.00  LDD0269 
NADPH--cytochrome P450 reductase (POR) LDTP02848 4.50  LDD0269 
Phenylalanine--tRNA ligase beta subunit (FARSB) LDTP12586 4.00  LDD0269 
Probable hydrolase PNKD (PNKD) LDTP08858 13.00  LDD0269 
Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 (ATP2A3) LDTP09976 4.20  LDD0269 
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (PPP1CA) LDTP04959 4.00  LDD0360 
Transaldolase (TALDO1) LDTP03847 5.00  LDD0360 
X-ray repair cross-complementing protein 6 (XRCC6) LDTP02640 4.50  LDD0360 
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⏷ Show the Full List of 27 Enzyme
3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Stomatin-like protein 2, mitochondrial (STOML2) LDTP13416 N.A.  LDD0361 
Tricarboxylate transport protein, mitochondrial (SLC25A1) LDTP04553 5.50  LDD0269 
V-type proton ATPase subunit B, brain isoform (ATP6V1B2) LDTP03104 4.33  LDD0361 
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4 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mesoderm induction early response protein 1 (MIER1) LDTP08741 11.30  LDD0269 
Metastasis-associated protein MTA1 (MTA1) LDTP05830 N.A.  LDD0360 
Metastasis-associated protein MTA2 (MTA2) LDTP01414 14.00  LDD0269 
Signal transducer and activator of transcription 3 (STAT3) LDTP03903 4.50  LDD0269 
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22 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
14-3-3 protein beta/alpha (YWHAB) LDTP03617 5.30  LDD0269 
Cleavage and polyadenylation specificity factor subunit 6 (CPSF6) LDTP06584 5.50  LDD0269 
Eukaryotic translation initiation factor 3 subunit E (EIF3E) LDTP04853 4.00  LDD0361 
F-box-like/WD repeat-containing protein TBL1XR1 (TBL1XR1) LDTP11544 13.70  LDD0269 
Four and a half LIM domains protein 3 (FHL3) LDTP05962 4.50  LDD0269 
Golgi phosphoprotein 3 (GOLPH3) LDTP11911 4.50  LDD0360 
Hsp70-binding protein 1 (HSPBP1) LDTP12914 4.00  LDD0360 
Keratin, type I cuticular Ha1 (KRT31) LDTP06357 N.A.  LDD0361 
Keratin, type I cuticular Ha4 (KRT34) LDTP01375 N.A.  LDD0361 
Keratin, type I cuticular Ha6 (KRT36) LDTP01376 N.A.  LDD0361 
Keratin, type II cuticular Hb2 (KRT82) LDTP12579 N.A.  LDD0361 
Keratin, type II cuticular Hb4 (KRT84) LDTP12578 N.A.  LDD0361 
Keratin, type II cuticular Hb5 (KRT85) LDTP05119 N.A.  LDD0361 
Keratin, type II cuticular Hb6 (KRT86) LDTP00868 N.A.  LDD0361 
Large ribosomal subunit protein eL36 (RPL36) LDTP14012 4.00  LDD0269 
Paired amphipathic helix protein Sin3a (SIN3A) LDTP10823 17.00  LDD0269 
Paired amphipathic helix protein Sin3b (SIN3B) LDTP01156 12.30  LDD0269 
Plakophilin-1 (PKP1) LDTP05990 4.00  LDD0361 
Putative heat shock protein HSP 90-beta 4 (HSP90AB4P) LDTP17159 7.30  LDD0269 
Reticulon-3 (RTN3) LDTP01522 9.30  LDD0269 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 20.00  LDD0269 
Tubulin beta-6 chain (TUBB6) LDTP11233 N.A.  LDD0360 
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⏷ Show the Full List of 22 Other

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
 LDD0269 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
3 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
 LDD0360 
Download The Altas
  
Experiment 3 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
0.3 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
 LDD0361 
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.