UCSF

ZINC02570958

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 25 No

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-isobutylphenyl)acrylamide N-(2,3-dihydro-1,4-benzodioxin-6…

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CAS Number: 840526-88-7

Other Names:

MFCD00954827

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) 4.28 0.65 -12.88 1 4 0 47 337.419 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 152 - 154 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 860 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 360 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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

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