UCSF

ZINC00000803

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: Triadimefon Triadimefon

Find On: PubMed — Wikipedia — Google

CAS Numbers: 43121-43-3 , 93779-51-2 , [43121-43-3]

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) 2.67 8.83 -7.67 0 5 0 57 293.754 5 ↓

Vendor Notes

Note Type Comments Provided By
mechanism Steroid demethylation inhibitor ZereneX Building Blocks IBScreen Bioactives
biological_use Systemic agricultural fungicide IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 9290 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 9289.66387 0.35 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

Rings

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