UCSF

ZINC01536423

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 22 No

Popular Name: N-Octyl-N'-vanillyl thiourea N-Octyl-N'-vanillyl thiourea

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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) 4.53 7.21 -11.32 3 4 0 55 324.49 11 ↓
Ref Reference (pH 7) 4.49 7.31 -12.83 3 4 0 54 324.49 12 ↓
Lo Low (pH 4.5-6) 4.53 6.94 -34.66 3 4 1 55 325.498 11 ↓

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 60 0.46 Functional ≤ 10μM
TRPV2-1-E Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.46 Functional ≤ 10μM
TRPV4-1-E Transient Receptor Potential Cation Channel Subfamily V Member 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.46 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 60 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 60 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 60 0.46 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 60 0.46 Functional ≤ 10μM
TRPV2_RAT Q9WUD2 Transient Receptor Potential Cation Channel Subfamily V Member 2, Rat 60 0.46 Functional ≤ 10μM
TRPV4_RAT Q9ERZ8 Transient Receptor Potential Cation Channel Subfamily V Member 4, Rat 60 0.46 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 60 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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