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Denopamine

2D Structure
3D Structure
Source:
General
Identifier MM17024
SMILES COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC
InChIKey VHSBBVZJABQOSG-UHFFFAOYSA-N
MW [Da] 317.39

Automatically obtained from RDkit software.
LogP 2.28

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Metiprenaline
Similarity: 0.8505
Similarity to Metiprenaline
Tanimoto metric 0.8505
Cosine metric 0.9195
Dice metric 0.9192
MW:
225.29
PI:
1
Total passive interactions
Denopamine
 1
Metiprenaline
 1
LogP:
1.43
AI:
2
Total active interactions
Denopamine
 1
Metiprenaline
 2
Isoproterenol
Similarity: 0.7275
Similarity to Isoproterenol
Tanimoto metric 0.7275
Cosine metric 0.844
Dice metric 0.8423
MW:
211.26
PI:
1
Total passive interactions
Denopamine
 1
Isoproterenol
 1
LogP:
1.13
AI:
0
Total active interactions
Denopamine
 1
Isoproterenol
 0
L-epinephrine
Similarity: 0.7069
Similarity to L-epinephrine
Tanimoto metric 0.7069
Cosine metric 0.8332
Dice metric 0.8283
MW:
183.21
PI:
12
Total passive interactions
Denopamine
 1
L-epinephrine
 12
LogP:
0.35
AI:
1
Total active interactions
Denopamine
 1
L-epinephrine
 1
+30 more

No data

Methods

Computed
QSAR

No data

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Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC22A1
Non-inhibitor
4.33

Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P.: Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1. J Med Chem, Volume 51 (19), 2008

Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P.: Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1. J Med Chem, Volume 51 (19), 2008

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