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Norepinephrine

2D Structure
3D Structure
Source:
General
Identifier MM17421
SMILES NCC(O)c1ccc(O)c(O)c1
InChIKey SFLSHLFXELFNJZ-UHFFFAOYSA-N
MW [Da] 169.18

Automatically obtained from RDkit software.
LogP 0.09

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
L-epinephrine
Similarity: 0.9189
Similarity to L-epinephrine
Tanimoto metric 0.9189
Cosine metric 0.9586
Dice metric 0.9577
MW:
183.21
PI:
12
Total passive interactions
Norepinephrine
 2
L-epinephrine
 12
LogP:
0.35
AI:
1
Total active interactions
Norepinephrine
 4
L-epinephrine
 1
Isoproterenol
Similarity: 0.8421
Similarity to Isoproterenol
Tanimoto metric 0.8421
Cosine metric 0.9177
Dice metric 0.9143
MW:
211.26
PI:
1
Total passive interactions
Norepinephrine
 2
Isoproterenol
 1
LogP:
1.13
AI:
0
Total active interactions
Norepinephrine
 4
Isoproterenol
 0
Metiprenaline
Similarity: 0.7028
Similarity to Metiprenaline
Tanimoto metric 0.7028
Cosine metric 0.8384
Dice metric 0.8255
MW:
225.29
PI:
1
Total passive interactions
Norepinephrine
 2
Metiprenaline
 1
LogP:
1.43
AI:
2
Total active interactions
Norepinephrine
 4
Metiprenaline
 2
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Methods

Computed
Q-based
QSAR

No data

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Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC22A2
Non-substrate
2.72

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

SLC22A3
Non-substrate
3.29

Gründemann D, Schechinger B, Rappold GA, Schömig E.: Molecular identification of the corticosterone-sensitive extraneuronal catecholamine transporter. Nat Neurosci, Volume 1 (5), 1998

Gründemann D, Schechinger B, Rappold GA, Schömig E.: Molecular identification of the corticosterone-sensitive extraneuronal catecholamine transporter. Nat Neurosci, Volume 1 (5), 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

SLC6A2
Substrate
6.01

Paczkowski FA, Sharpe IA, Dutertre S, Lewis RJ.: chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model. J Biol Chem, Volume 282 (24), 2007

Paczkowski FA, Sharpe IA, Dutertre S, Lewis RJ.: chi-Conotoxin and tricyclic antidepressant interactions at the norepinephrine transporter define a new transporter model. J Biol Chem, Volume 282 (24), 2007

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
2.15

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