UCSF

ZINC03816583

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: JYL-1511 JYL-1511

Find On: PubMed — Wikipedia — Google

CAS Number: 623166-14-3

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) 4.05 6.98 -16.85 3 6 0 81 435.615 9 ↓
Hi High (pH 8-9.5) 4.01 -5.8 -43.44 2 6 -1 81 434.607 10 ↓
Hi High (pH 8-9.5) 4.05 7.02 -47.28 2 6 -1 83 434.607 9 ↓
Mid Mid (pH 6-8) 4.01 6.92 -17.16 3 6 0 79 435.615 10 ↓
Lo Low (pH 4.5-6) 4.05 6.68 -43.05 3 6 1 81 436.623 9 ↓

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 51 0.35 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 50 0.35 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 50 0.35 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3.4 0.41 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.