Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0132
Competitor Name
15d
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 695.859
Lipid-water partition coefficient (xlogp) 3.6302
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C36H47N4O8S+
Canonical SMILES
[H]C12CSC(CCCCC(=O)NCCOCCOCCOc3c(OC)ccc4cc5[n+](cc34)CCc3cc(OC)c(OC)cc3-5)C1([H])NC(=O)N2
InChI
InChI=1S/C36H46N4O8S/c1-43-29-9-8-23-18-28-25-20-31(45-3)30(44-2)19-24(25)10-12-40(28)21-26(23)35(29)48-17-16-47-15-14-46-13-11-37-33(41)7-5-4-6-32-34-27(22-49-32)38-36(42)39-34/h8-9,18-21,27,32,34H,4-7,10-17,22H2,1-3H3,(H2-,37,38,39,41,42)/p+1/t27-,32-,34-/m1/s1
InChIKey
CTKJPRWDXOSOTP-QPTCXXMRSA-O

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
8d
 Probe Info  		. Human acute monocytic leukemia cell lysate (THP-1) [1]

Target(s) List of this Competitor

9 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
28S rRNA (cytosine-C(5))-methyltransferase (NSUN5) LDTP10649 .  LDD0305 
E3 ubiquitin-protein ligase RNF138 (RNF138) LDTP09605 .  LDD0305 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 .  LDD0305 
Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 (NMNAT1) LDTP12128 .  LDD0305 
Peroxisomal 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing] (DECR2) LDTP12627 .  LDD0305 
Probable dimethyladenosine transferase (DIMT1) LDTP13673 .  LDD0305 
Serine/threonine-protein kinase Nek7 (NEK7) LDTP09464 .  LDD0305 
Serine/threonine-protein phosphatase PGAM5, mitochondrial (PGAM5) LDTP10399 .  LDD0305 
Uridine-cytidine kinase 2 (UCK2) LDTP11571 .  LDD0305 
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⏷ Show the Full List of 9 Enzyme
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ATP synthase subunit gamma, mitochondrial (ATP5F1C) LDTP03810 .  LDD0305 
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Full Information of The Labelling Profiles of This Competitor

Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Quantitative Method LFQ
Competitor Name 15d
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model Acute monocytic leukemia [ICD-11:2A60]
Model Name Human acute monocytic leukemia cell lysate (THP-1)
Interaction Atlas ID  LDD0305  Download The Altas

References

1 Berberine Directly Targets the NEK7 Protein to Block the NEK7-NLRP3 Interaction and Exert Anti-inflammatory Activity. J Med Chem. 2021 Jan 14;64(1):768-781. doi: 10.1021/acs.jmedchem.0c01743. Epub 2020 Dec 1.