UCSF

ZINC26829774

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 26 Yes

Popular Name: (9Z,12Z,15Z)-N-(2-hydroxyethyl)henicosa-9,12,15-trienamide (9Z,12Z,15Z)-N-(2-hydroxyethyl)h…

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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) 6.88 11.01 -11.47 2 3 0 49 363.586 18 ↓

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 53 0.39 Binding ≤ 10μM
CNR2-2-E Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 53.4 0.39 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 53.4 0.39 Binding ≤ 1μM
CNR1_MOUSE P47746 Cannabinoid CB1 Receptor, Mouse 53.4 0.39 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 53.4 0.39 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% )