Details of the Probe

General Information of Probe

Probe ID
LDPC0041
Probe Name
BDBM50514113
Synonyms
CHEMBL4593739; BDBM50514113; 4-(2-Chloroacetyl)-N-(4-ethynylbenzyl)-1-methyl-1H-pyrrole-2-carboxamide
Probe Type
ABPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.8
Lipid-water partition coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H15ClN2O2
IUPAC Name
4-(2-chloroacetyl)-N-[(4-ethynylphenyl)methyl]-1-methylpyrrole-2-carboxamide
Canonical SMILES
CN1C=C(C=C1C(=O)NCC2=CC=C(C=C2)C#C)C(=O)CCl
InChI
InChI=1S/C17H15ClN2O2/c1-3-12-4-6-13(7-5-12)10-19-17(22)15-8-14(11-20(15)2)16(21)9-18/h1,4-8,11H,9-10H2,2H3,(H,19,22)
InChIKey
MLOJTJXDYQBQRB-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

16 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
3-ketoacyl-CoA thiolase, peroxisomal (ACAA1) LDTP02329 4.64  LDD0041 
4-trimethylaminobutyraldehyde dehydrogenase (ALDH9A1) LDTP04232 3.55  LDD0041 
DNA-directed RNA polymerase II subunit RPB2 (POLR2B) LDTP03564 1.68  LDD0041 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 4.24  LDD0041 
Heme oxygenase 2 (HMOX2) LDTP03540 3.93  LDD0041 
Nucleoredoxin (NXN) LDTP07367 8.29  LDD0041 
Prostaglandin E synthase 2 (PTGES2) LDTP12040 110.67  LDD0041 
Thioredoxin domain-containing protein 12 (TXNDC12) LDTP01707 1.73  LDD0041 
Thioredoxin, mitochondrial (TXN2) LDTP10973 1.81  LDD0041 
Thioredoxin-like protein 1 (TXNL1) LDTP00758 1.98  LDD0041 
Thioredoxin-related transmembrane protein 1 (TMX1) LDTP11874 1.59  LDD0041 
Ubiquitin carboxyl-terminal hydrolase 16 (USP16) LDTP14159 8.70  LDD0041 
Ubiquitin carboxyl-terminal hydrolase 19 (USP19) LDTP01474 1.49  LDD0041 
Ubiquitin carboxyl-terminal hydrolase 33 (USP33) LDTP09517 8.13  LDD0041 
Ubiquitin carboxyl-terminal hydrolase 4 (USP4) LDTP05749 2.40  LDD0041 
Vitamin K epoxide reductase complex subunit 1 (VKORC1) LDTP11070 4.63  LDD0041 
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⏷ Show the Full List of 16 Enzyme
3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Autophagy-related protein 9A (ATG9A) LDTP08030 1.78  LDD0041 
Pinin (PNN) LDTP11855 8.91  LDD0041 
Thioredoxin domain-containing protein 17 (TXNDC17) LDTP11103 2.68  LDD0041 
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2 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Retinoic acid receptor alpha (RARA) LDTP02489 2.24  LDD0041 
Sterol regulatory element-binding protein 2 (SREBF2) LDTP05644 8.33  LDD0041 
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5 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
AMMECR1-like protein (AMMECR1L) LDTP19476 2.93  LDD0041 
Glutathione S-transferase C-terminal domain-containing protein (GSTCD) LDTP17802 11.56  LDD0041 
Kinectin (KTN1) LDTP08238 1.80  LDD0041 
Nonsense-mediated mRNA decay factor SMG9 (SMG9) LDTP11737 1.81  LDD0041 
Reticulon-3 (RTN3) LDTP01522 1.50  LDD0041 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0002  Ward_cp1 625 nM Human osteosarcoma cells (U2OS) [1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
125 nM
Quantitative Method
SILAC
Competitor Name
Ward_cp1
 Competitor Info 
Competitor Concentration
625 nM
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Osteosarcoma [ICD-11:2B51]
Model Name
Human osteosarcoma cells (U2OS)
Interaction Atlas ID
 LDD0041 
Download The Altas

References

1 Quantitative Chemical Proteomic Profiling of Ubiquitin Specific Proteases in Intact Cancer Cells. ACS Chem Biol. 2016 Dec 16;11(12):3268-3272. doi: 10.1021/acschembio.6b00766. Epub 2016 Oct 31.