UCSF

ZINC05732370

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2006 20 Yes

Popular Name: Bellidifolin Bellidifolin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2798-25-6 , [2798-25-6]

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) 2.78 1.14 -12.25 3 6 0 100 274.228 1 ↓
Hi High (pH 8-9.5) 2.78 1.9 -56.64 2 6 -1 103 273.22 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 660 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 660 0.43 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 660 0.43 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% )