UCSF

ZINC00087615

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

Popular Name: phenoxathiine phenoxathiine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 262-20-4 , [262-20-4]

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) 4.11 7.55 -7.67 0 1 0 13 200.262 0 ↓

Vendor Notes

Note Type Comments Provided By
BP 311 TCI
MP 57 TCI
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-6-E Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic Eukaryotes 300 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_RAT P21396 Monoamine Oxidase A, Rat 300 0.65 Binding ≤ 1μM
AOFA_RAT P21396 Monoamine Oxidase A, Rat 300 0.65 Binding ≤ 10μM

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

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