Details of the Probe

General Information of Probe

Probe ID
LDPC0182
Probe Name
8d
Synonyms
CHEMBL4803621
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 679.8
Lipid-water partition coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C35H43N4O8S+
IUPAC Name
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]pentanamide
Canonical SMILES
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)OCCOCCOCCNC(=O)CCCCC6C7C(CS6)NC(=O)N7
InChI
InChI=1S/C35H42N4O8S/c1-42-34-25-19-39-10-8-23-17-29-30(47-21-46-29)18-24(23)27(39)16-22(25)6-7-28(34)45-15-14-44-13-12-43-11-9-36-32(40)5-3-2-4-31-33-26(20-48-31)37-35(41)38-33/h6-7,16-19,26,31,33H,2-5,8-15,20-21H2,1H3,(H2-,36,37,38,40,41)/p+1/t26-,31-,33-/m0/s1
InChIKey
ZQBQWJXMLWBMIJ-CTVJOPNHSA-O

The Probe Interaction Atlas

Target(s) List of this Probe

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

Competitor ID Name Concentration Cell-system Ref
 LDCM0132  15d . Human acute monocytic leukemia cell lysate (THP-1) [1]

Full Information of The Labelling Profiles of This Probe

Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Quantitative Method
LFQ
Competitor Name
15d
 Competitor Info 
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.