UCSF

ZINC03874176

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 14 Yes

Popular Name: N1,N4-Di(buta-2,3-dien-1-yl)butane-1,4-diamine dihydrochloride N1,N4-Di(buta-2,3-dien-1-yl)buta…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 93565-01-6 , 99207-33-7 , [93565-01-6]

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) 0.88 0.14 -98.08 4 2 2 33 194.322 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.04e-01 g/l DrugBank-experimental
Purity 95% Fluorochem

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 1700 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAOX_HUMAN Q6QHF9 Polyamine Oxidase, Human 90 0.70 Binding ≤ 1μM
PAOX_MOUSE Q8C0L6 Polyamine Oxidase, Mouse 1700 0.58 Binding ≤ 10μM
PAOX_HUMAN Q6QHF9 Polyamine Oxidase, Human 90 0.70 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% )