Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0001
Competitor Name
Panyain_cp1
Synonyms
SCHEMBL20360518; BDBM445088; US10669234, Example 27; (S)-2-(4-(1H-pyrrolo [2,3-b]pyridin-3- yl)indoline-1- carbonyl)pyrrolidine- 1-carbonitrile
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 357.4
Lipid-water partition coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H19N5O
IUPAC Name
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile
Canonical SMILES
C1CC(N(C1)C#N)C(=O)N2CCC3=C(C=CC=C32)C4=CNC5=C4C=CC=N5
InChI
InChI=1S/C21H19N5O/c22-13-25-10-3-7-19(25)21(27)26-11-8-15-14(4-1-6-18(15)26)17-12-24-20-16(17)5-2-9-23-20/h1-2,4-6,9,12,19H,3,7-8,10-11H2,(H,23,24)/t19-/m0/s1
InChIKey
PJYJFXAKGZEDNG-IBGZPJMESA-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
IMP-1710
 Probe Info  		20 nM Human normal cells (HEK-293T) [1]

Target(s) List of this Competitor

6 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Desumoylating isopeptidase 1 (DESI1) LDTP07407 2.17  LDD0212 
Fibroblast growth factor receptor 2 (FGFR2) LDTP03133 7.63  LDD0040 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 2.62  LDD0040 
Threonylcarbamoyladenosine tRNA methylthiotransferase (CDKAL1) LDTP07227 2.38  LDD0040 
Ubiquitin carboxyl-terminal hydrolase isozyme L1 (UCHL1) LDTP02383 4.87  LDD0040 
Ubiquitin carboxyl-terminal hydrolase isozyme L3 (UCHL3) LDTP02783 2.11  LDD0040 
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⏷ Show the Full List of 6 Enzyme
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ER membrane protein complex subunit 4 (EMC4) LDTP06994 4.38  LDD0040 
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7 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Calmodulin-like protein 5 (CALML5) LDTP12937 2.35  LDD0040 
Corneodesmosin (CDSN) LDTP06403 2.92  LDD0040 
Desmocollin-1 (DSC1) LDTP05567 2.11  LDD0040 
Desmocollin-3 (DSC3) LDTP06154 2.41  LDD0040 
Keratin, type II cytoskeletal 1 (KRT1) LDTP02031 2.58  LDD0040 
Keratinocyte proline-rich protein (KPRP) LDTP07136 11.30  LDD0040 
Thyroid receptor-interacting protein 11 (TRIP11) LDTP06431 3.09  LDD0040 
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⏷ Show the Full List of 7 Other

Full Information of The Labelling Profiles of This Competitor

IMP-1710
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 20 nM
Quantitative Method TMT
Competitor Name Panyain_cp1
Competitor Concentration 1 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0040  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 20 nM
Quantitative Method SILAC
Competitor Name Panyain_cp1
Competitor Concentration 4 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cells (HEK-293T)
Interaction Atlas ID  LDD0212  Download The Altas

References

1 Correction to "Discovery of a Potent and Selective Covalent Inhibitor and Activity-Based Probe for the Deubiquitylating Enzyme UCHL1, with Antifibrotic Activity". J Am Chem Soc. 2020 Sep 2;142(35):15199. doi: 10.1021/jacs.0c08385. Epub 2020 Aug 19.
Mass spectrometry data entry: PXD015825