L-epinephrine | MolMeDB

L-epinephrine

2D Structure

3D Structure

Source:

General
Identifier	MM00644
SMILES	CNCC(O)c1ccc(O)c(O)c1 Presented in the original dataset.
InChIKey	UCTWMZQNUQWSLP-UHFFFAOYSA-N Automatically obtained from RDkit software.
MW [Da]	183.21 Automatically obtained from RDkit software.
LogP	0.35 Automatically obtained from RDkit software.

Links
PubChem	5816 Presented in the original dataset.
DrugBank	DB00668 Presented in the original dataset.
ChEBI	28918 Presented in the original dataset.
PDB	ALE Presented in the original dataset.
ChEMBL	CHEMBL679 Presented in the original dataset.

Similar entries

Similarity: 0.9189

Similarity to Norepinephrine

Tanimoto metric	0.9189
Cosine metric	0.9586
Dice metric	0.9577

Total passive interactions

L-epinephrine	12
Norepinephrine	2

Total active interactions

L-epinephrine	1
Norepinephrine	4

Similarity: 0.9164

Similarity to Isoproterenol

Tanimoto metric	0.9164
Cosine metric	0.9573
Dice metric	0.9564

Total passive interactions

L-epinephrine	12
Isoproterenol	1

Total active interactions

L-epinephrine	1
Isoproterenol	0

Similarity: 0.7649

Similarity to Metiprenaline

Tanimoto metric	0.7649
Cosine metric	0.8746
Dice metric	0.8668

Total passive interactions

L-epinephrine	12
Metiprenaline	1

Total active interactions

L-epinephrine	1
Metiprenaline	2

+20 more

No data

Methods

Computed

Mechanistic

Q-based

QSAR

Experimental

Permeability

No data

Target	Uniprot ID	Type	pKm	pEC₅₀	pK_i	pIC₅₀	Primary reference	Secondary reference	Note
Hide empty columns:
SLC22A1	O15245	Non-inhibitor				1.52	Koepsell H, Lips K, Volk C.: Polyspecific organic cation transporters: structure, function, physiological roles, and biopharmaceutical implications. Pharm Res, Volume 24 (7), 2007 Koepsell H, Lips K, Volk C.: Polyspecific organic cation transporters: structure, function, physiological roles, and biopharmaceutical implications. Pharm Res, Volume 24 (7), 2007	Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015 Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015

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