Details of the Probe

General Information of Probe

Probe ID
LDPC0069
Probe Name
Photoindomethacin
Synonyms
SCHEMBL21981189
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 477
Lipid-water partition coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H25ClN4O3
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(4-chlorobenzoyl)-6-methoxy-2-methylindol-3-yl]acetamide
Canonical SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=C(C=C2)OC)CC(=O)NCCC4(N=N4)CCC#C
InChI
InChI=1S/C26H25ClN4O3/c1-4-5-12-26(29-30-26)13-14-28-24(32)16-22-17(2)31(23-15-20(34-3)10-11-21(22)23)25(33)18-6-8-19(27)9-7-18/h1,6-11,15H,5,12-14,16H2,2-3H3,(H,28,32)
InChIKey
IMALFTLVQLLZGV-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

14 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
14 kDa phosphohistidine phosphatase (PHPT1) LDTP12543 E39; K48  LDD0154 
Acetyl-CoA acetyltransferase, cytosolic (ACAT2) LDTP11321 C158  LDD0154 
Aconitate hydratase, mitochondrial (ACO2) LDTP10982 K138  LDD0154 
Actin, alpha cardiac muscle 1 (ACTC1) LDTP05069 A99  LDD0155 
Actin, cytoplasmic 1 (ACTB) LDTP04876 G251; E253  LDD0154 
Cathepsin D (CTSD) LDTP02198 P319; G323; Y325  LDD0154 
DNA repair endonuclease XPF (ERCC4) LDTP09918 Q322  LDD0155 
Helicase MOV-10 (MOV10) LDTP12233 H544  LDD0155 
Minor histocompatibility antigen H13 (HM13) LDTP09396 E68; I70  LDD0155 
Phosphatidylinositol-3-phosphatase SAC1 (SACM1L) LDTP12608 M333  LDD0154 
Protein NDRG1 (NDRG1) LDTP09810 T279  LDD0155 
Rho-associated protein kinase 2 (ROCK2) LDTP01127 E464  LDD0154 
Serine/threonine-protein kinase 10 (STK10) LDTP01420 R28  LDD0155 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 E71; V68; K370  LDD0155 
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⏷ Show the Full List of 14 Enzyme
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
T-complex protein 1 subunit delta (CCT4) LDTP04391 V460  LDD0154 
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11 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Endoplasmin (HSP90B1) LDTP02734 I105  LDD0155 
Heterogeneous nuclear ribonucleoprotein H3 (HNRNPH3) LDTP03614 E208; I211  LDD0155 
Histone H2A type 2-A (H2AC18; H2AC19) LDTP07384 A53; E62; A61  LDD0155 
Histone H2A type 2-B (H2AC21) LDTP08450 L64; T60; I63; E62  LDD0155 
Histone H2B type 1-K (H2BC12) LDTP01054 I62  LDD0155 
Histone H4 (H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16) LDTP05004 E54  LDD0155 
Nucleophosmin (NPM1) LDTP02164 E93  LDD0154 
Plastin-2 (LCP1) LDTP02691 F371  LDD0154 
Prohibitin-2 (PHB2) LDTP10924 S39  LDD0154 
Tubulin beta chain (TUBB) LDTP02205 E288; V286; K297; D295  LDD0155 
Tubulin beta-6 chain (TUBB6) LDTP11233 G93  LDD0155 
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⏷ Show the Full List of 11 Other

Full Information of The Labelling Profiles of This Probe

Qualitation: Labeling site identification
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
250 uM
Quantitative Method
Isotope tag
Experiment Method
SIM-PAL
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Chronic myeloid leukemia [ICD-11:2A20]
Model Name
Human chronic myeloid leukemia cells (K562)
Interaction Atlas ID
 LDD0154 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
250 uM
Quantitative Method
Isotope tag
Experiment Method
SIM-PAL
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Bone marrow
Disease Model
T acute lymphoblastic leukemia [ICD-11:2A90]
Model Name
Human T acute lymphoblastic leukemia cells (Jurkat)
Interaction Atlas ID
 LDD0155 
Download The Altas

References

1 Small Molecule Interactome Mapping by Photoaffinity Labeling Reveals Binding Site Hotspots for the NSAIDs. J Am Chem Soc. 2018 Mar 28;140(12):4259-4268. doi: 10.1021/jacs.7b11639. Epub 2018 Mar 15.
Mass spectrometry data entry: PXD007094