UCSF

ZINC17951804

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 28th, 2008 12 No

Popular Name: Terephthalaldehyde dioxime Terephthalaldehyde dioxime

Find On: PubMed — Wikipedia — Google

CAS Numbers: 18705-39-0 , [18705-39-0]

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) 1.13 0.61 -4.51 0 4 0 59 164.164 4 ↓
Ref Reference (pH 7) 2.77 0.3 -7.73 2 4 0 65 164.164 2 ↓
Ref Reference (pH 7) 2.77 0.44 -8.14 2 4 0 65 164.164 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 5730 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 5730 0.61 Functional ≤ 10μM

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