Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0597
Competitor Name
Fragment39
Synonyms
1008996-86-8; methyl 2-(chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; methyl 2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate; methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate; MLS000772207; CHEMBL1431475; SCHEMBL22196919; CHEBI:116387; HMS2724F20; MFCD06376743; AKOS008968696; SMR000344370; CS-0224197; EN300-11821; SR-01000744029; J-000247; SR-01000744029-2; Q27199271; Z57984421; methyl2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; 2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 267.71
Lipid-water partition coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H14ClNO3
IUPAC Name
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
Canonical SMILES
COC(=O)C1CC2=CC=CC=C2CN1C(=O)CCl
InChI
InChI=1S/C13H14ClNO3/c1-18-13(17)11-6-9-4-2-3-5-10(9)8-15(11)12(16)7-14/h2-5,11H,6-8H2,1H3
InChIKey
YOYAEGIJBAENNO-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
IA-alkyne
 Probe Info  		100 uM Human breast adenocarcinoma cell lysate (MDA-MB-231) [1]

Target(s) List of this Competitor

56 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
26S proteasome regulatory subunit 10B (PSMC6) LDTP04987 4.02; 2.62  LDD1435 
3-hydroxyacyl-CoA dehydrogenase type-2 (HSD17B10) LDTP10954 2.76  LDD1435 
3-ketoacyl-CoA thiolase, mitochondrial (ACAA2) LDTP03998 1.12  LDD1435 
3-ketoacyl-CoA thiolase, peroxisomal (ACAA1) LDTP02329 0.90  LDD1435 
5'-nucleotidase domain-containing protein 1 (NT5DC1) LDTP17247 3.81  LDD1435 
6-phosphogluconolactonase (PGLS) LDTP14535 20.00  LDD1435 
60 kDa heat shock protein, mitochondrial (HSPD1) LDTP02522 1.90  LDD1435 
Acetyl-CoA acetyltransferase, mitochondrial (ACAT1) LDTP03291 1.70; 3.00; 2.67  LDD1435 
Adenosine kinase (ADK) LDTP04689 1.17  LDD1435 
Aldo-keto reductase family 1 member B1 (AKR1B1) LDTP02765 1.52  LDD1435 
ATP-dependent 6-phosphofructokinase, platelet type (PFKP) LDTP05314 1.42  LDD1435 
ATPase WRNIP1 (WRNIP1) LDTP10801 1.68  LDD1435 
Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (PAICS) LDTP03159 1.71  LDD1435 
Cathepsin D (CTSD) LDTP02198 1.29  LDD1435 
Cathepsin Z (CTSZ) LDTP13147 1.53; 1.48  LDD1435 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 1.09  LDD1435 
Dual specificity mitogen-activated protein kinase kinase 4 (MAP2K4) LDTP04077 20.00  LDD1435 
E3 ubiquitin-protein ligase HUWE1 (HUWE1) LDTP08135 1.77  LDD1435 
Elongation factor 2 (EEF2) LDTP02672 1.88; 1.56  LDD1435 
ERO1-like protein alpha (ERO1A) LDTP10386 1.42; 3.61  LDD1435 
Eukaryotic translation initiation factor 3 subunit F (EIF3F) LDTP00246 1.56  LDD1435 
Galactokinase (GALK1) LDTP04424 1.39  LDD1435 
Glutaredoxin-related protein 5, mitochondrial (GLRX5) LDTP08181 0.91  LDD1435 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 20.00  LDD1435 
Glutathione S-transferase P (GSTP1) LDTP02333 2.01  LDD1435 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 1.98  LDD1435 
Glycogen phosphorylase, brain form (PYGB) LDTP02552 20.00  LDD1435 
GMP reductase 2 (GMPR2) LDTP13080 3.61  LDD1435 
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2) LDTP02611 15.71  LDD1435 
Integrin-linked protein kinase (ILK) LDTP05859 2.45  LDD1435 
N-alpha-acetyltransferase 15, NatA auxiliary subunit (NAA15) LDTP11388 0.79  LDD1435 
NEDD8-activating enzyme E1 catalytic subunit (UBA3) LDTP09338 2.19  LDD1435 
Omega-amidase NIT2 (NIT2) LDTP12428 3.17  LDD1435 
Parkinson disease protein 7 (PARK7) LDTP10878 1.84  LDD1435 
Peripheral plasma membrane protein CASK (CASK) LDTP00482 1.42  LDD1435 
Peroxiredoxin-4 (PRDX4) LDTP05773 1.13  LDD1435 
Peroxiredoxin-5, mitochondrial (PRDX5) LDTP03512 1.05  LDD1435 
Persulfide dioxygenase ETHE1, mitochondrial (ETHE1) LDTP01633 1.98  LDD1435 
Prostaglandin E synthase 3 (PTGES3) LDTP06338 1.00  LDD1435 
Protein arginine N-methyltransferase 1 (PRMT1) LDTP10997 1.54  LDD1435 
Protein disulfide-isomerase (P4HB) LDTP02188 20.00  LDD1435 
Protein disulfide-isomerase A3 (PDIA3) LDTP03521 3.14  LDD1435 
Protein disulfide-isomerase A4 (PDIA4) LDTP02677 7.57; 3.14  LDD1435 
Protein disulfide-isomerase A6 (PDIA6) LDTP06314 3.93  LDD1435 
Protein-glutamine gamma-glutamyltransferase 2 (TGM2) LDTP03146 0.71  LDD1435 
Pyrroline-5-carboxylate reductase 1, mitochondrial (PYCR1) LDTP03644 1.08  LDD1435 
Pyruvate kinase PKM (PKM) LDTP02733 0.89  LDD1435 
Small ribosomal subunit protein uS3 (RPS3) LDTP03223 3.08  LDD1435 
Sterol carrier protein 2 (SCP2) LDTP03163 20.00  LDD1435 
Thioredoxin (TXN) LDTP02502 0.96  LDD1435 
Thioredoxin domain-containing protein 5 (TXNDC5) LDTP09067 18.83  LDD1435 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 1.69; 2.36; 1.04  LDD1435 
Tubulin alpha-4A chain (TUBA4A) LDTP05075 1.16; 1.77; 1.19  LDD1435 
Ubiquitin-conjugating enzyme E2 L3 (UBE2L3) LDTP05070 1.89  LDD1435 
Ubiquitin-conjugating enzyme E2 S (UBE2S) LDTP06621 1.43  LDD1435 
[Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, mitochondrial (PDP1) LDTP12960 11.39  LDD1435 
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⏷ Show the Full List of 56 Enzyme
8 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Chloride intracellular channel protein 1 (CLIC1) LDTP00244 2.51  LDD1435 
Chloride intracellular channel protein 4 (CLIC4) LDTP14222 1.92  LDD1435 
Exportin-1 (XPO1) LDTP00501 1.25  LDD1435 
Gasdermin-D (GSDMD) LDTP04801 20.00  LDD1435 
Importin-7 (IPO7) LDTP01574 0.89  LDD1435 
Protein SEC13 homolog (SEC13) LDTP04707 1.02  LDD1435 
Small ribosomal subunit protein RACK1 (RACK1) LDTP05057 1.04  LDD1435 
Thioredoxin domain-containing protein 17 (TXNDC17) LDTP11103 3.17  LDD1435 
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⏷ Show the Full List of 8 Transporter and channel
4 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
eIF5-mimic protein 2 (BZW1) LDTP07940 1.07  LDD1435 
Recombining binding protein suppressor of hairless (RBPJ) LDTP05485 2.45  LDD1435 
SWI/SNF complex subunit SMARCC2 (SMARCC2) LDTP09311 1.17  LDD1435 
Zinc finger protein 217 (ZNF217) LDTP01191 20.00  LDD1435 
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39 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Actin-related protein 3 (ACTR3) LDTP04902 0.90  LDD1435 
Alpha-actinin-1 (ACTN1) LDTP02631 1.00  LDD1435 
Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (AIMP2) LDTP05770 1.51  LDD1435 
Anillin (ANLN) LDTP12443 2.09  LDD1435 
Ataxin-7-like protein 3B (ATXN7L3B) LDTP15730 1.74  LDD1435 
Calponin-2 (CNN2) LDTP10864 1.47; 1.42  LDD1435 
cAMP-dependent protein kinase type I-alpha regulatory subunit (PRKAR1A) LDTP02511 4.17  LDD1435 
Cofilin-1 (CFL1) LDTP03244 0.69  LDD1435 
Coronin-1C (CORO1C) LDTP13580 1.33  LDD1435 
Cytosolic iron-sulfur assembly component 2B (CIAO2B) LDTP13979 2.08  LDD1435 
Dynactin subunit 1 (DCTN1) LDTP06082 2.28  LDD1435 
Heterogeneous nuclear ribonucleoprotein F (HNRNPF) LDTP04514 0.73  LDD1435 
Heterogeneous nuclear ribonucleoprotein R (HNRNPR) LDTP00756 1.08  LDD1435 
Heterogeneous nuclear ribonucleoprotein U (HNRNPU) LDTP05259 1.83  LDD1435 
Interferon-induced protein with tetratricopeptide repeats 3 (IFIT3) LDTP00463 1.14  LDD1435 
Large ribosomal subunit protein uL14 (RPL23) LDTP05008 1.79  LDD1435 
Large ribosomal subunit protein uL4 (RPL4) LDTP03815 1.69  LDD1435 
Mini-chromosome maintenance complex-binding protein (MCMBP) LDTP11197 20.00  LDD1435 
MOB-like protein phocein (MOB4) LDTP13964 1.37  LDD1435 
Neuroblast differentiation-associated protein AHNAK (AHNAK) LDTP05597 2.04  LDD1435 
Nuclear migration protein nudC (NUDC) LDTP13817 1.25  LDD1435 
Plastin-3 (PLS3) LDTP02692 1.63  LDD1435 
Poly(rC)-binding protein 1 (PCBP1) LDTP06366 0.78; 1.24  LDD1435 
Proteasome activator complex subunit 1 (PSME1) LDTP05484 1.51  LDD1435 
Protein lin-7 homolog C (LIN7C) LDTP12638 2.17  LDD1435 
Protein misato homolog 1 (MSTO1) LDTP11239 1.95  LDD1435 
Protein S100-A11 (S100A11) LDTP03620 1.98  LDD1435 
Small ribosomal subunit protein eS4, X isoform (RPS4X) LDTP04997 1.03  LDD1435 
Small ribosomal subunit protein uS12 (RPS23) LDTP04971 0.91  LDD1435 
Small ribosomal subunit protein uS17 (RPS11) LDTP04975 2.45  LDD1435 
Stress-70 protein, mitochondrial (HSPA9) LDTP03860 3.46  LDD1435 
T-complex protein 1 subunit alpha (TCP1) LDTP02934 0.78  LDD1435 
T-complex protein 1 subunit epsilon (CCT5) LDTP04201 1.27  LDD1435 
T-complex protein 1 subunit eta (CCT7) LDTP10990 1.70  LDD1435 
T-complex protein 1 subunit theta (CCT8) LDTP04390 1.21  LDD1435 
Treacle protein (TCOF1) LDTP05867 4.82  LDD1435 
Tropomodulin-3 (TMOD3) LDTP18494 1.41  LDD1435 
Tubulin beta chain (TUBB) LDTP02205 1.47; 1.49  LDD1435 
WD repeat and HMG-box DNA-binding protein 1 (WDHD1) LDTP01299 1.29  LDD1435 
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⏷ Show the Full List of 39 Other

Full Information of The Labelling Profiles of This Competitor

IA-alkyne
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 100 uM
Quantitative Method Isotope tag
Competitor Name Fragment39
Competitor Concentration 500 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Breast
Disease Model Breast adenocarcinoma [ICD-11:2C60]
Model Name Human breast adenocarcinoma cell lysate (MDA-MB-231)
Interaction Atlas ID  LDD1435  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.