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

18 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 
28S rRNA (cytosine-C(5))-methyltransferase (NSUN5) LDTP10649 N.A.  LDD0305 
E3 ubiquitin-protein ligase RNF138 (RNF138) LDTP09605 N.A.  LDD0305 
E3 ubiquitin-protein ligase RNF138 (RNF138) LDTP09605 N.A.  LDD0305 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 N.A.  LDD0305 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 N.A.  LDD0305 
Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 (NMNAT1) LDTP12128 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 
Peroxisomal 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing] (DECR2) LDTP12627 N.A.  LDD0305 
Probable dimethyladenosine transferase (DIMT1) LDTP13673 N.A.  LDD0305 
Probable dimethyladenosine transferase (DIMT1) LDTP13673 N.A.  LDD0305 
Serine/threonine-protein kinase Nek7 (NEK7) LDTP09464 N.A.  LDD0305 
Serine/threonine-protein kinase Nek7 (NEK7) LDTP09464 N.A.  LDD0305 
Serine/threonine-protein phosphatase PGAM5, mitochondrial (PGAM5) LDTP10399 N.A.  LDD0305 
Serine/threonine-protein phosphatase PGAM5, mitochondrial (PGAM5) LDTP10399 N.A.  LDD0305 
Uridine-cytidine kinase 2 (UCK2) LDTP11571 N.A.  LDD0305 
Uridine-cytidine kinase 2 (UCK2) LDTP11571 N.A.  LDD0305 
------------------------------------------------------------------------------------
⏷ Show the Full List of 18 Enzyme
2 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 
ATP synthase subunit gamma, mitochondrial (ATP5F1C) LDTP03810 N.A.  LDD0305 
------------------------------------------------------------------------------------

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.