Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0616
Competitor Name
Fragment61
Synonyms
SCHEMBL18763041
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.9
Lipid-water partition coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H21ClN2O2
IUPAC Name
2-chloro-N-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-phenylacetamide
Canonical SMILES
C#CC1=CC(=CC=C1)C(=O)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)CCl
InChI
InChI=1S/C22H21ClN2O2/c1-2-17-7-6-8-18(15-17)22(27)24-13-11-20(12-14-24)25(21(26)16-23)19-9-4-3-5-10-19/h1,3-10,15,20H,11-14,16H2
InChIKey
AOMPIUUSFRUOCF-UHFFFAOYSA-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
Johansson_61
 Probe Info  		10 uM Human T acute lymphoblastic leukemia cell lysate (Jurkat) [1]

Target(s) List of this Competitor

39 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (CD38) LDTP03458 20.00  LDD1489 
AP2-associated protein kinase 1 (AAK1) LDTP06699 20.00  LDD1489 
Carnitine O-palmitoyltransferase 1, liver isoform (CPT1A) LDTP04358 20.00  LDD1489 
Chitobiosyldiphosphodolichol beta-mannosyltransferase (ALG1) LDTP11178 14.77  LDD1489 
Choline/ethanolaminephosphotransferase 1 (CEPT1) LDTP14264 14.43  LDD1489 
Creatine kinase U-type, mitochondrial (CKMT1A; CKMT1B) LDTP02622 4.59  LDD1489 
Cytochrome b5 type B (CYB5B) LDTP00697 17.94  LDD1489 
DGAT1/2-independent enzyme synthesizing storage lipids (TMEM68) LDTP19892 20.00  LDD1489 
DNA fragmentation factor subunit beta (DFFB) LDTP01394 8.47  LDD1489 
GDP-Man:Man(3)GlcNAc(2)-PP-Dol alpha-1,2-mannosyltransferase (ALG11) LDTP06721 15.38  LDD1489 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 20.00  LDD1489 
Glycerol-3-phosphate acyltransferase 4 (GPAT4) LDTP08232 17.29  LDD1489 
GMP synthase [glutamine-hydrolyzing] (GMPS) LDTP04333 4.89  LDD1489 
GTPase IMAP family member 2 (GIMAP2) LDTP13219 20.00  LDD1489 
Heme oxygenase 2 (HMOX2) LDTP03540 15.07  LDD1489 
Methylated-DNA--protein-cysteine methyltransferase (MGMT) LDTP02852 20.00  LDD1489 
Neutral cholesterol ester hydrolase 1 (NCEH1) LDTP07591 20.00  LDD1489 
Phosphatidate cytidylyltransferase 2 (CDS2) LDTP01649 20.00  LDD1489 
Phosphatidylserine lipase ABHD16A (ABHD16A) LDTP01704 12.12  LDD1489 
Phospholipid hydroperoxide glutathione peroxidase GPX4 (GPX4) LDTP03831 20.00  LDD1489 
Probable ATP-dependent RNA helicase DDX52 (DDX52) LDTP13904 20.00  LDD1489 
Probable E3 ubiquitin-protein ligase MARCHF10 (MARCHF10) LDTP09023 20.00  LDD1489 
Probable methyltransferase TARBP1 (TARBP1) LDTP05850 20.00  LDD1489 
Prostaglandin E synthase 2 (PTGES2) LDTP12040 20.00  LDD1489 
Prostamide/prostaglandin F synthase (PRXL2B) LDTP09344 17.00  LDD1489 
Protein adenylyltransferase SelO, mitochondrial (SELENOO) LDTP11294 20.00  LDD1489 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 11.53  LDD1489 
Pseudouridylate synthase RPUSD2 (RPUSD2) LDTP15370 12.35  LDD1489 
Ribosomal protein S6 kinase alpha-2 (RPS6KA2) LDTP06363 6.05  LDD1489 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 11.51  LDD1489 
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (ATP2A2) LDTP02860 5.15  LDD1489 
Secernin-3 (SCRN3) LDTP17022 20.00  LDD1489 
Serine/threonine-protein phosphatase CPPED1 (CPPED1) LDTP11107 14.69  LDD1489 
Sterol carrier protein 2 (SCP2) LDTP03163 20.00  LDD1489 
Thioredoxin reductase 2, mitochondrial (TXNRD2) LDTP12297 5.30  LDD1489 
Thioredoxin reductase-like selenoprotein T (SELENOT) LDTP04988 20.00  LDD1489 
Titin (TTN) LDTP09749 20.00  LDD1489 
Tyrosine-protein kinase JAK1 (JAK1) LDTP03230 7.89  LDD1489 
Xaa-Pro aminopeptidase 1 (XPNPEP1) LDTP12444 10.31  LDD1489 
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⏷ Show the Full List of 39 Enzyme
6 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Gasdermin-E (GSDME) LDTP00970 12.98  LDD1489 
High affinity cationic amino acid transporter 1 (SLC7A1) LDTP03559 10.54  LDD1489 
Mixed lineage kinase domain-like protein (MLKL) LDTP09038 8.66  LDD1489 
PRA1 family protein 2 (PRAF2) LDTP01060 4.08  LDD1489 
Reticulophagy regulator 1 (RETREG1) LDTP11987 20.00  LDD1489 
Transferrin receptor protein 1 (TFRC) LDTP01969 6.83  LDD1489 
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⏷ Show the Full List of 6 Transporter and channel
1 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
DNA-binding protein RFX7 (RFX7) LDTP06690 15.32  LDD1489 
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17 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Ankyrin repeat and SOCS box protein 3 (ASB3) LDTP14095 20.00  LDD1489 
Centromere protein P (CENPP) LDTP07419 20.00  LDD1489 
Core histone macro-H2A.1 (MACROH2A1) LDTP01195 10.27  LDD1489 
Cyclin-T1 (CCNT1) LDTP01002 20.00  LDD1489 
DENN domain-containing protein 2D (DENND2D) LDTP18400 10.77  LDD1489 
General transcription factor 3C polypeptide 1 (GTF3C1) LDTP05648 10.60  LDD1489 
Girdin (CCDC88A) LDTP06804 20.00  LDD1489 
Insulin-like growth factor 2 mRNA-binding protein 1 (IGF2BP1) LDTP12904 20.00  LDD1489 
Lipoma-preferred partner (LPP) LDTP09969 20.00  LDD1489 
Peroxiredoxin-like 2A (PRXL2A) LDTP11140 20.00  LDD1489 
Receptor expression-enhancing protein 5 (REEP5) LDTP05257 9.86  LDD1489 
Reticulon-3 (RTN3) LDTP01522 20.00  LDD1489 
Reticulon-4 (RTN4) LDTP12412 15.99  LDD1489 
RUS family member 1 (RUSF1) LDTP10357 12.69  LDD1489 
Selenoprotein K (SELENOK) LDTP14236 20.00  LDD1489 
TRAF3-interacting JNK-activating modulator (TRAF3IP3) LDTP13786 10.50  LDD1489 
UPF0729 protein C18orf32 (C18orf32) LDTP15599 20.00  LDD1489 
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⏷ Show the Full List of 17 Other

Full Information of The Labelling Profiles of This Competitor

Johansson_61
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Quantitative Method SILAC
Competitor Name Fragment61
Competitor Concentration 30 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Bone marrow
Disease Model T acute lymphoblastic leukemia [ICD-11:2A90]
Model Name Human T acute lymphoblastic leukemia cell lysate (Jurkat)
Interaction Atlas ID  LDD1489  Download The Altas

References

1 Proteome-wide covalent ligand discovery in native biological systems. Nature. 2016 Jun 23;534(7608):570-4. doi: 10.1038/nature18002. Epub 2016 Jun 15.