Details of the Probe

General Information of Probe

Probe ID
LDPC0222
Probe Name
Backus_15
Synonyms
PD193581
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 542.6
Lipid-water partition coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H38N4O7
IUPAC Name
[2-[3-(cyclooct-4-en-1-yloxycarbonylamino)propylamino]-2-oxoethyl] 4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]but-2-enoate
Canonical SMILES
C1CCC2=C(C1)C=C(C(=O)N2)C(=O)NCC=CC(=O)OCC(=O)NCCCNC(=O)OC3CCCC=CCC3
InChI
InChI=1S/C28H38N4O7/c33-24(29-16-9-17-31-28(37)39-21-11-4-2-1-3-5-12-21)19-38-25(34)14-8-15-30-26(35)22-18-20-10-6-7-13-23(20)32-27(22)36/h1-2,8,14,18,21H,3-7,9-13,15-17,19H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36)
InChIKey
XBCNCWLUITUPGM-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

11 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Aldehyde dehydrogenase family 3 member A2 (ALDH3A2) LDTP04437 2.20  LDD0423 
ATP-dependent DNA/RNA helicase DHX36 (DHX36) LDTP11841 1.86  LDD0423 
E3 ubiquitin-protein ligase RNF31 (RNF31) LDTP10269 4.91  LDD0423 
Ethanolamine kinase 2 (ETNK2) LDTP12675 2.01  LDD0423 
Glutamate--cysteine ligase catalytic subunit (GCLC) LDTP04185 1.85  LDD0424 
Interleukin-1 receptor-associated kinase 4 (IRAK4) LDTP12744 3.19  LDD0423 
Methylmalonate-semialdehyde/malonate-semialdehyde dehydrogenase [acylating], mitochondrial (ALDH6A1) LDTP05346 2.43  LDD0423 
Mitochondrial coenzyme A diphosphatase NUDT8 (NUDT8) LDTP09598 2.26  LDD0423 
Probable ubiquitin carboxyl-terminal hydrolase FAF-X (USP9X) LDTP09961 2.15  LDD0423 
tRNA (adenine(58)-N(1))-methyltransferase catalytic subunit TRMT61A (TRMT61A) LDTP10320 2.45  LDD0423 
Tumor necrosis factor alpha-induced protein 3 (TNFAIP3) LDTP03118 2.05  LDD0423 
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⏷ Show the Full List of 11 Enzyme
3 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Death-inducer obliterator 1 (DIDO1) LDTP11192 2.01  LDD0423 
Nonsense-mediated mRNA decay factor SMG9 (SMG9) LDTP11737 1.78  LDD0424 
S1 RNA-binding domain-containing protein 1 (SRBD1) LDTP17715 1.78  LDD0423 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0167  HOIPIN 11a 30 uM Human normal cell lysate (HEK-293T) [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
3 uM
Quantitative Method
LFQ
Competitor Name
HOIPIN 11a
 Competitor Info 
Competitor Concentration
30 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cell lysate (HEK-293T)
Interaction Atlas ID
 LDD0423 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
3 uM
Quantitative Method
LFQ
Competitor Name
HOIPIN 11a
 Competitor Info 
Competitor Concentration
30 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Breast
Disease Model
Invasive breast carcinoma [ICD-11:2C60]
Model Name
Human invasive breast carcinoma cell lysate (MCF-7)
Interaction Atlas ID
 LDD0424 
Download The Altas

References

1 Fragment-Based Covalent Ligand Screening Enables Rapid Discovery of Inhibitors for the RBR E3 Ubiquitin Ligase HOIP. J Am Chem Soc. 2019 Feb 13;141(6):2703-2712. doi: 10.1021/jacs.8b13193. Epub 2019 Feb 4.