UCSF

ZINC13781103

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 30 Yes

Popular Name: (6S,6aR,9R,10aR)-3-(1,1-dimethylheptyl)-9-(hydroxymethyl)-6-methyl-6-propyl-6a,7,8,9,10,10a-hexahydr (6S,6aR,9R,10aR)-3-(1,1-dimethyl…

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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) 8.36 10.38 -5.36 2 3 0 50 416.646 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 39 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 14.4 0.37 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 38.9 0.35 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 14.4 0.37 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 38.9 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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