UCSF

ZINC13864248

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 26 Yes

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) 3.70 7.9 -16.53 1 6 0 86 354.358 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 320 0.35 Binding ≤ 1μM
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 320 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ethanol oxidation
Metabolism of serotonin

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