EcoDrugPlus


Synonyms	L-theanine NSC-21308 Theanine
Status
Molecule Category	Free-form
UNII	8021PR16QO
EPA CompTox	DTXSID80184817


InChI Key	DATAGRPVKZEWHA-YFKPBYRVSA-N
Smiles	CCNC(=O)CC[C@H](N)C(=O)O
InChI	InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

Property Name	Value
Molecular Formula	C7H14N2O3
Molecular Weight	174.2
AlogP	-0.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	92.42
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	12.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	82.21-120.59

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	82.21-120.59

Resources	Reference
ChEBI	58128
ChEMBL	CHEMBL3039113
DrugBank	DB12444
FDA SRS	8021PR16QO
Human Metabolome Database	HMDB0034365
KEGG	C01047
PDB	85G
PubChem	439378
SureChEMBL	SCHEMBL190716
ZINC	ZINC000001532828

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THEANINE

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Physicochemical Descriptors

Pharmacology

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