Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0104
Competitor Name
BDHI 13
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 369.244
Lipid-water partition coefficient (xlogp) 1.5571
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C13H13BrN4O2S
Canonical SMILES
O=C(NCC1CC(Br)=NO1)C1CSC(c2cccnc2)=N1
InChI
InChI=1S/C13H13BrN4O2S/c14-11-4-9(20-18-11)6-16-12(19)10-7-21-13(17-10)8-2-1-3-15-5-8/h1-3,5,9-10H,4,6-7H2,(H,16,19)
InChIKey
RDZQADAPNGAYBI-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

3 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Cullin-associated NEDD8-dissociated protein 1 (CAND1) LDTP08296 13.26  LDD0206 
Deubiquitinase MYSM1 (MYSM1) LDTP07230 7.13  LDD0206 
Prolyl endopeptidase (PREP) LDTP04163 5.33  LDD0206 
------------------------------------------------------------------------------------
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Desmoplakin (DSP) LDTP02815 6.38  LDD0206 
------------------------------------------------------------------------------------
1 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
HMG box transcription factor BBX (BBX) LDTP09725 5.60  LDD0206 
------------------------------------------------------------------------------------
3 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Cell cycle checkpoint protein RAD17 (RAD17) LDTP01363 5.55  LDD0206 
Late secretory pathway protein AVL9 homolog (AVL9) LDTP15478 8.72  LDD0206 
Sister chromatid cohesion protein PDS5 homolog A (PDS5A) LDTP06684 5.15  LDD0206 
------------------------------------------------------------------------------------

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 13
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  LDD0206  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.