UCSF

ZINC13140783

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 30th, 2008 21 No

Popular Name: (E)-2,3-Dihydro-3-((4-hydroxy-3-methoxyphenyl)methylene)-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 2,3-dihydro-3-((4-hydroxy-3-methoxyphenyl)methylene)-, (E)-; BRN 0026921; LS-39561 (E)-2,3-Dihydro-3-((4-hydroxy-3-…

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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) 2.96 5.45 -10.12 1 4 0 56 282.295 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 104 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 104.34 0.47 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 104.34 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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