UCSF

ZINC02011566

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 15 No

Popular Name: Toloxatone Toloxatone

Find On: PubMed — Wikipedia — Google

CAS Number: 29218-27-7

Download: 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) 1.53 -1.59 -14.99 1 4 0 49 207.229 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-8-E Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic Eukaryotes 380 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 380 0.60 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 380 0.60 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 1800 0.54 Binding ≤ 10μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 380 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

Analogs ( Draw Identity 99% 90% 80% 70% )