UCSF

ZINC12951848

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 19 No

Popular Name: 3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-prop-2-en-1-one 3-(4-Chlorophenyl)-1-(4-methoxyp…

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CAS Numbers: 41564-68-5 , 6552-68-7 , [6552-68-7]

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) 4.55 9.06 -8.6 0 2 0 26 272.731 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 135 - 137 KeyOrganics

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 54 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 54 0.54 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 54 0.54 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% )