UCSF

ZINC01606191

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 16 No

Popular Name: o-Tolyldisulfide o-Tolyldisulfide

Find On: PubMed — Wikipedia — Google

CAS Number: 4032-80-8

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) 5.21 2.14 -4.57 0 0 0 0 246.4 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0654024A1; US5464861; US5556874; WO1994003427A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 4 0.73 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 3.6 0.74 Functional ≤ 10μM

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

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