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Tyramine

2D Structure
3D Structure
Source:
General
Identifier MM17582
SMILES NCCc1ccc(O)cc1
InChIKey DZGWFCGJZKJUFP-UHFFFAOYSA-N
MW [Da] 137.18

Automatically obtained from RDkit software.
LogP 0.89

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
4-Ethylphenol
Similarity: 0.8281
Similarity to 4-Ethylphenol
Tanimoto metric 0.8281
Cosine metric 0.91
Dice metric 0.906
MW:
122.17
PI:
7
Total passive interactions
Tyramine
 1
4-Ethylphenol
 7
LogP:
1.95
AI:
0
Total active interactions
Tyramine
 1
4-Ethylphenol
 0
4-hydroxyphenylacetamide
Similarity: 0.7711
Similarity to 4-hydroxyphenylacetamide
Tanimoto metric 0.7711
Cosine metric 0.8781
Dice metric 0.8707
MW:
151.17
PI:
8
Total passive interactions
Tyramine
 1
4-hydroxyphenylacetamide
 8
LogP:
0.42
AI:
0
Total active interactions
Tyramine
 1
4-hydroxyphenylacetamide
 0
L-dopamine
Similarity: 0.6772
Similarity to L-dopamine
Tanimoto metric 0.6772
Cosine metric 0.823
Dice metric 0.8076
MW:
153.18
PI:
50
Total passive interactions
Tyramine
 1
L-dopamine
 50
LogP:
0.6
AI:
5
Total active interactions
Tyramine
 1
L-dopamine
 5
+45 more

No data

Methods

Computed
QSAR

No data

Hide empty columns:
Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC22A1
Non-inhibitor
3.97

Bednarczyk D, Ekins S, Wikel JH, Wright SH.: Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1. Mol Pharmacol, Volume 63 (3), 2003

Bednarczyk D, Ekins S, Wikel JH, Wright SH.: Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1. Mol Pharmacol, Volume 63 (3), 2003

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