UCSF

ZINC56824263

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 32 No

Popular Name: [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] [(1S)-1-[[(2R,3R)-3-hexyl-4-oxo-…

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Annotations

Vendors

    None

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) 8.07 15.67 -22.08 1 6 0 82 453.664 22 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 1900 0.25 Binding ≤ 10μM
CNR2-2-E Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 6400 0.23 Binding ≤ 10μM
DGLA-1-E Sn1-specific Diacylglycerol Lipase Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 600 0.27 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1900 0.25 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 6400 0.23 Binding ≤ 10μM
DGLA_HUMAN Q9Y4D2 Sn1-specific Diacylglycerol Lipase Alpha, Human 600 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Arachidonate production from DAG
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

Rings

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

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