ISOLEUCINE

Search structure
Synonyms:
ILE
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 04Y7590D77

Structure
InChI Key AGPKZVBTJJNPAG-WHFBIAKZSA-N
Smile CC[C@H](C)[C@H](N)C(=O)O
InChI
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13NO2
Molecular Weight 131.18
AlogP 0.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 63.32
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 14.08
Enzyme
- - - - 14.08
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -11.24-9.28
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC03 and SLC07 families of heteromeric amino acid transporters (HATs) SLC07 Cationic amino acid transporter/glycoprotein-associated family
- 140000-150000 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC36 family of proton-coupled amino acid transporters
- - - 37000000 -

Cross References

Resources Reference
ChEBI 58045
ChEMBL CHEMBL1233584
DrugBank DB00167
DrugCentral 4129
EPA CompTox DTXSID1047441
FDA SRS 04Y7590D77
Human Metabolome Database HMDB00172
Guide to Pharmacology 3311
KEGG C00407
PDB ILE
PharmGKB PA164750430
PubChem 6306
SureChEMBL SCHEMBL8869
ZINC ZINC000003581355
CONTENTS