UCSF

ZINC28710873

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 16 Yes

Popular Name: [(2R)-tetrahydropyran-2-yl]methyl [(2R)-tetrahydropyran-2-yl]methyl

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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) 2.99 7.3 -7.05 0 3 0 36 220.268 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0251827A2; EP0251827B1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-5-E Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic Eukaryotes 3000 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_RAT Q8R431 Monoglyceride Lipase, Rat 3000 0.48 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Arachidonate production from DAG
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis

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