UCSF

ZINC15830290

Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2008 21 No

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) 3.83 9.9 -11.17 2 3 0 42 295.411 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 333 0.43 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1800 0.38 Binding ≤ 10μM
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 1580 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 333 0.43 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 333 0.43 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 1800 0.38 Binding ≤ 10μM
Z50422 Z50422 Entamoeba Histolytica 1580 0.39 Functional ≤ 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% )