UCSF

ZINC09171853

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 12th, 2007 33 No

Popular Name: N-(1,1-dioxothiolan-3-yl)-2-[2-(2,4,6-trimethylphenoxy)acetyl]amino-4,5,6,7-tetrahydrobenzothiophene N-(1,1-dioxothiolan-3-yl)-2-[2-(…

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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) 3.60 -5.87 -21.52 2 7 0 101 490.647 6 ↓

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 325 0.28 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 58 0.31 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 325 0.28 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 58 0.31 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 325 0.28 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 58 0.31 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 400 0.27 Functional ≤ 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% )