UCSF

ZINC03816584

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 35 No

Popular Name: JYL-827 JYL-827

Find On: PubMed — Wikipedia — Google

CAS Number: 401572-96-1

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) 5.48 11.91 -45.24 2 7 -1 99 518.725 14 ↓
Hi High (pH 8-9.5) 5.53 12.15 -54.89 2 7 -1 101 518.725 13 ↓

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 67 0.29 Binding ≤ 10μM
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 67 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 29.3 0.30 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 29.3 0.30 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 67 0.29 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.