UCSF

ZINC13522281

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 27 Yes

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) 3.55 9.83 -43.26 2 5 1 56 369.485 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0859610A1; WO1997005869A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5100 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1100 0.31 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 700 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 700 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3500 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 5100 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1100 0.31 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 700 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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

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