UCSF

ZINC14427535

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 9th, 2008 20 No

Popular Name: (E)-N-(3-chlorophenyl)-3-(4-cyanophenyl)prop-2-enamide (E)-N-(3-chlorophenyl)-3-(4-cyan…

Find On: PubMed — Wikipedia — Google

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) 3.88 8.61 -13.46 1 3 0 53 282.73 3 ↓

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 407 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 407 0.45 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 407 0.45 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% )

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