UCSF

ZINC40442181

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 18 No

Popular Name: (6aS,7S,10aS)-4-propyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-7-ol (6aS,7S,10aS)-4-propyl-5,6,6a,7,…

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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) -1.52 7.33 -27.04 1 2 1 24 246.374 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 360 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 360 0.50 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 360 0.50 Binding ≤ 10μM

Rings

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