UCSF

ZINC13672858

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 No

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 4.35 8.55 -23.09 3 7 0 98 463.625 10 ↓
Hi High (pH 8-9.5) 4.30 8.51 -46.61 2 7 -1 99 462.617 11 ↓
Mid Mid (pH 6-8) 4.35 8.61 -52.67 2 7 -1 101 462.617 10 ↓
Lo Low (pH 4.5-6) 4.30 8.44 -18.9 3 7 0 97 463.625 11 ↓
Lo Low (pH 4.5-6) 4.35 8.15 -46.32 3 7 1 98 464.633 10 ↓

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 720 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 720 0.28 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 720 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Rings

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

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