Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0105
Competitor Name
BDHI 14
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.192
Lipid-water partition coefficient (xlogp) 1.50382
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C13H14BrN5O2
Canonical SMILES
Cc1nn(C)c2ncc(C(=O)NCC3CC(Br)=NO3)cc12
InChI
InChI=1S/C13H14BrN5O2/c1-7-10-3-8(5-15-12(10)19(2)17-7)13(20)16-6-9-4-11(14)18-21-9/h3,5,9H,4,6H2,1-2H3,(H,16,20)
InChIKey
ISEKUZYXVVMVDA-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
DBIA
 Probe Info  		50 mM Human T acute lymphoblastic leukemia cell lysate (Jurkat) [1]

Target(s) List of this Competitor

2 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Omega-amidase NIT2 (NIT2) LDTP12428 3.04  LDD0207 
Up-regulator of cell proliferation (URGCP) LDTP09404 2.13  LDD0207 
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3 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
DNA fragmentation factor subunit alpha (DFFA) LDTP00239 2.78  LDD0207 
Large ribosomal subunit protein eL30 (RPL30) LDTP05021 2.12  LDD0207 
YEATS domain-containing protein 2 (YEATS2) LDTP13564 2.09  LDD0207 
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Full Information of The Labelling Profiles of This Competitor

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 50 mM
Quantitative Method TMT
Competitor Name BDHI 14
Competitor Concentration 50 mM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Bone marrow
Disease Model T acute lymphoblastic leukemia [ICD-11:2A90]
Model Name Human T acute lymphoblastic leukemia cell lysate (Jurkat)
Interaction Atlas ID  LDD0207  Download The Altas

References

1 Covalent Inhibition by a Natural Product-Inspired Latent Electrophile. J Am Chem Soc. 2023 May 24;145(20):11097-11109. doi: 10.1021/jacs.3c00598. Epub 2023 May 15.