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L-dopamine

2D Structure
3D Structure
Source:
General
Identifier MM00483
SMILES NCCc1ccc(O)c(O)c1
InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-N
MW [Da] 153.18

Automatically obtained from RDkit software.
LogP 0.6

Automatically obtained from RDkit software.
Links

PubChem

 681

DrugBank

 DB00988

ChEBI

 18243

PDB

 LDP

ChEMBL

 CHEMBL59
Similar entries
Norepinephrine
Similarity: 0.6949
Similarity to Norepinephrine
Tanimoto metric 0.6949
Cosine metric 0.8336
Dice metric 0.82
MW:
169.18
PI:
2
Total passive interactions
L-dopamine
 50
Norepinephrine
 2
LogP:
0.09
AI:
4
Total active interactions
L-dopamine
 5
Norepinephrine
 4
Tyramine
Similarity: 0.6772
Similarity to Tyramine
Tanimoto metric 0.6772
Cosine metric 0.823
Dice metric 0.8076
MW:
137.18
PI:
1
Total passive interactions
L-dopamine
 50
Tyramine
 1
LogP:
0.89
AI:
1
Total active interactions
L-dopamine
 5
Tyramine
 1
L-epinephrine
Similarity: 0.6385
Similarity to L-epinephrine
Tanimoto metric 0.6385
Cosine metric 0.7991
Dice metric 0.7794
MW:
183.21
PI:
12
Total passive interactions
L-dopamine
 50
L-epinephrine
 12
LogP:
0.35
AI:
1
Total active interactions
L-dopamine
 5
L-epinephrine
 1
+49 more

No data

Methods

Computed
Mechanistic
Q-based
QSAR
Experimental
Permeability

No data

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Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC22A2
Non-substrate
3.39

Busch AE, Karbach U, Miska D, Gorboulev V, Akhoundova A, Volk C, Arndt P, Ulzheimer JC, Sonders MS, Baumann C, Waldegger S, Lang F, Koepsell H.: Human neurons express the polyspecific cation transporter hOCT2, which translocates monoamine neurotransmitters, amantadine, and memantine. Mol Pharmacol, Volume 54 (2), 1998

Busch AE, Karbach U, Miska D, Gorboulev V, Akhoundova A, Volk C, Arndt P, Ulzheimer JC, Sonders MS, Baumann C, Waldegger S, Lang F, Koepsell H.: Human neurons express the polyspecific cation transporter hOCT2, which translocates monoamine neurotransmitters, amantadine, and memantine. Mol Pharmacol, Volume 54 (2), 1998

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

SLC22A1
Non-inhibitor
3.31

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

SLC22A1
Non-inhibitor
1.7

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

SLC22A1
Non-inhibitor
3.7

Moaddel R, Ravichandran S, Bighi F, Yamaguchi R, Wainer IW.: Pharmacophore modelling of stereoselective binding to the human organic cation transporter (hOCT1). Br J Pharmacol, Volume 151 (8), 2007

Moaddel R, Ravichandran S, Bighi F, Yamaguchi R, Wainer IW.: Pharmacophore modelling of stereoselective binding to the human organic cation transporter (hOCT1). Br J Pharmacol, Volume 151 (8), 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

SLC6A2
Inhibitor
8.18

Meltzer PC, McPhee M, Madras BK.: Synthesis and biological activity of 2-carbomethoxy-3-catechol-8-azabicyclo[3.2.1]octanes. Bioorg Med Chem Lett, Volume 13 (22), 2003

Meltzer PC, McPhee M, Madras BK.: Synthesis and biological activity of 2-carbomethoxy-3-catechol-8-azabicyclo[3.2.1]octanes. Bioorg Med Chem Lett, Volume 13 (22), 2003

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024