UCSF

ZINC04098976

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 25 Yes

Popular Name: Iminoctadine triacetate Iminoctadine triacetate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115044-19-4 , 13516-27-3 , 57520-17-9

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) 2.60 8.85 -121.9 12 7 3 144 358.599 20 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHYS-1-E Deoxyhypusine Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
PAO-1-E Polyamine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAO_MAIZE O64411 Polyamine Oxidase, Maize 7.5 0.45 Binding ≤ 1μM
DHYS_RAT Q6AY53 Deoxyhypusine Synthase, Rat 3500 0.31 Binding ≤ 10μM
PAO_MAIZE O64411 Polyamine Oxidase, Maize 7.5 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Hypusine synthesis from eIF5A-lysine

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