Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 7th, 2004 |
13 |
No
|
Other Names:
1-(3,4-Dihydroxyphenyl)-2-methyl-1-propanone; 1-Propanone, 1-(3,4-dihydroxyphenyl)-2-methyl-; 3',4'-Dihydroxy-alpha-methylpropiophenone; 3',4'-Dihydroxyisobutyrophenone; BRN 2093432; Isobutyrophenone, 3',4'-dihydroxy-; LS-84412; NSC 27389; Propiophenone,
5466-89-7; C15475; U 0521
U 0521; Isobutyrophenone, 3',4'-dihydroxy-; 3',4'-Dihydroxy-2-methylpropiophenone; 3',4'-Dihydroxy-.alpha.-methylpropiophenone; Propiophenone, 3',4'-dihydroxy-.alpha.-methyl-
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MOL2
SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
1.61 |
1.43 |
-10.5 |
2 |
3 |
0 |
58 |
180.203 |
2 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.61 |
2.35 |
-43.67 |
1 |
3 |
-1 |
60 |
179.195 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
COMT-1-E |
Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.56 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
COMT_RAT |
P22734
|
Catechol O-methyltransferase, Rat |
6000 |
0.56 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Enzymatic degradation of dopamine by COMT |
|
|
Enzymatic degradation of Dopamine by monoamine oxidase |
|
|
Methylation |
|
No pre-computed analogs available. Try a structural similarity search.
