Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0167
Competitor Name
HOIPIN 11a
Synonyms
HOIPIN 11a; HOIP inhibitor 11a; GSK11a; 1610800-91-3; SCHEMBL18910498; Z3017916945; (E)-Methyl 4-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamido)but-2-enoate; methyl (E)-4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]but-2-enoate
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.31
Lipid-water partition coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H18N2O4
IUPAC Name
methyl (E)-4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]but-2-enoate
Canonical SMILES
COC(=O)C=CCNC(=O)C1=CC2=C(CCCC2)NC1=O
InChI
InChI=1S/C15H18N2O4/c1-21-13(18)7-4-8-16-14(19)11-9-10-5-2-3-6-12(10)17-15(11)20/h4,7,9H,2-3,5-6,8H2,1H3,(H,16,19)(H,17,20)/b7-4+
InChIKey
NHQZASSXPZNVQW-QPJJXVBHSA-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
Backus_15
 Probe Info  		3 uM Human normal cell lysate (HEK-293T) [1]

Target(s) List of this Competitor

11 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Aldehyde dehydrogenase family 3 member A2 (ALDH3A2) LDTP04437 2.20  LDD0423 
ATP-dependent DNA/RNA helicase DHX36 (DHX36) LDTP11841 1.86  LDD0423 
E3 ubiquitin-protein ligase RNF31 (RNF31) LDTP10269 4.91  LDD0423 
Ethanolamine kinase 2 (ETNK2) LDTP12675 2.01  LDD0423 
Glutamate--cysteine ligase catalytic subunit (GCLC) LDTP04185 1.85  LDD0424 
Interleukin-1 receptor-associated kinase 4 (IRAK4) LDTP12744 3.19  LDD0423 
Methylmalonate-semialdehyde/malonate-semialdehyde dehydrogenase [acylating], mitochondrial (ALDH6A1) LDTP05346 2.43  LDD0423 
Mitochondrial coenzyme A diphosphatase NUDT8 (NUDT8) LDTP09598 2.26  LDD0423 
Probable ubiquitin carboxyl-terminal hydrolase FAF-X (USP9X) LDTP09961 2.15  LDD0423 
tRNA (adenine(58)-N(1))-methyltransferase catalytic subunit TRMT61A (TRMT61A) LDTP10320 2.45  LDD0423 
Tumor necrosis factor alpha-induced protein 3 (TNFAIP3) LDTP03118 2.05  LDD0423 
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⏷ Show the Full List of 11 Enzyme
3 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Death-inducer obliterator 1 (DIDO1) LDTP11192 2.01  LDD0423 
Nonsense-mediated mRNA decay factor SMG9 (SMG9) LDTP11737 1.78  LDD0424 
S1 RNA-binding domain-containing protein 1 (SRBD1) LDTP17715 1.78  LDD0423 
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Full Information of The Labelling Profiles of This Competitor

Backus_15
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 3 uM
Quantitative Method LFQ
Competitor Name HOIPIN 11a
Competitor Concentration 30 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cell lysate (HEK-293T)
Interaction Atlas ID  LDD0423  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 3 uM
Quantitative Method LFQ
Competitor Name HOIPIN 11a
Competitor Concentration 30 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Breast
Disease Model Invasive breast carcinoma [ICD-11:2C60]
Model Name Human invasive breast carcinoma cell lysate (MCF-7)
Interaction Atlas ID  LDD0424  Download The Altas

References

1 Fragment-Based Covalent Ligand Screening Enables Rapid Discovery of Inhibitors for the RBR E3 Ubiquitin Ligase HOIP. J Am Chem Soc. 2019 Feb 13;141(6):2703-2712. doi: 10.1021/jacs.8b13193. Epub 2019 Feb 4.