UCSF

ZINC13309929

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 16th, 2008 25 Yes

Popular Name: 2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]methyl]-5-methyl-benzene-1,3-diol 2-[[(1R,2R,4aS,8aS)-2-hydroxy-2,…

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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) 6.02 4.1 -5.1 3 3 0 61 346.511 2 ↓

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 3), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 5000 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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