UCSF

ZINC04098278

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 17 No

Popular Name: Isovelleral Isovelleral

Find On: PubMed — Wikipedia — Google

CAS Number: 37841-91-1

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) 3.21 8.77 -10.31 0 2 0 34 232.323 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-3-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 2580 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 2580 0.46 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 590 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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