UCSF

ZINC04955172

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 12th, 2006 20 No

Popular Name: 3-(4-chlorophenyl)-1-(2-hydroxy-4-methoxy-phenyl)-prop-2-en-1-one 3-(4-chlorophenyl)-1-(2-hydroxy-…

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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) 4.46 0.96 -10.71 1 3 0 46 288.73 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 9700 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 4.4 0.58 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 4.4 0.58 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 9700 0.35 Functional ≤ 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% )

No pre-computed analogs available. Try a structural similarity search.