UCSF

ZINC14808347

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 12 No

Popular Name: 2-phenylthiomorpholine 2-phenylthiomorpholine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 77082-31-6 , 77082-60-1

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) 1.72 5.76 -43.07 2 1 1 17 180.296 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 60 - 62 Enamine Building Blocks
MP 60...62 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID US5773437 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 2230 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_RAT P19643 Monoamine Oxidase B, Rat 2230 0.66 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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