UCSF

ZINC05996311

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2006 11 Yes

Popular Name: N'-buta-2,3-dienyl-N-methyl-butane-1,4-diamine N'-buta-2,3-dienyl-N-methyl-buta…

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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) 0.65 -0.77 -94.51 4 2 2 33 156.273 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAOX-1-E Polyamine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAOX_HUMAN Q6QHF9 Polyamine Oxidase, Human 300 0.83 Binding ≤ 1μM
PAOX_HUMAN Q6QHF9 Polyamine Oxidase, Human 300 0.83 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interconversion of polyamines
Polyamines are oxidized to amines, aldehydes and H2O2 by PAOs

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