Basic Information
1-chlorohexane
Linker
Adamantane
POIdhaA — Haloalkane dehalogenase（halotag）
Degradation Pathway
Reference10.1002/cbic.201100793
Published2011.01.23
Remarks
Chemical Identifiers
SMILESC[C@@H](C(NCCOCCOCCCCCCCl)=O)CCC1(C2)C[C@@H](C3)C[C@H]2C[C@@H]3C1
Molecular FormulaC25H44ClNO3
InChIInChI=1S/C25H44ClNO3/c1-20(6-7-25-17-21-14-22(18-25)16-23(15-21)19-25)24(28)27-9-11-30-13-12-29-10-5-3-2-4-8-26/h20-23H,2-19H2,1H3,(H,27,28)/t20-,21-,22+,23-,25?/m1/s1
InChI KeyFRQCQVUXVOJKTG-JVGOVNBASA-N
IUPAC Name(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide
PubChem CID52953469
Basic Properties
TPSAComputing…
RingsComputing…
FSP3Computing…
Heavy Atom CountComputing…
Lipinski RO5
RO5 ViolationComputing…
MWComputing…
ClogPComputing…
HBDComputing…
HBAComputing…
RBComputing…
Hydrophobic Tag Properties
Tag Structure
Tag TypeAdamantane
Tag SMILESC1(CC(C2)C3)CC2CC3C1
Tag ClogP5.022
HydrophobicityHigh(ClopP>5)
Mechanism of Action
POI (Protein of Interest)
Amino Acid Sequence
MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL
3D Structure (/structures/AF-P0A3G2-F1-model_v6.cif)
Loading /structures/AF-P0A3G2-F1-model_v6.cif …
Function
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Expresses halogenase activity against 1-chloroalkanes of chain length C3 to C10, and also shows a very weak activity with 1,2-dichloroethane.
Degradation Pathway
Activity Data
TypeDC50
Value<10μM
POI NameGFP-HaloTag7
Cell LineHEK 293
Cell Line IDCVCL_0045
Assay Methodflow cytometry and immunoblotting
Reference10.1002/cbic.201100793
Description
For this experiment, HEK 293 cells expressing GFP-HaloTag7 were treated with HyT13 or HyT36 (10 μM, 24 hr) followed by evaluation of protein abundance by flow cytometry and immunoblotting. Both detection methods demonstrated a modest (ca. 30%) HyT13 (1)-induced degradation of GFP-HaloTag7, whereas HyT36 (2) was more than twice as effective, decreasing fusion protein abundance by ≈65% (Figure 4a and 4b)
Disease Information
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