UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26261743
26261743
26261751
26261751

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aS)-4-propyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aR,9R,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) -1.76 7.35 -26.59 1 2 1 24 246.374 2 ↓

Analogs

26261743
26261743
26261751
26261751

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aR)-4-propyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aR,9R,10aR)-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) -1.76 7.28 -27.62 1 2 1 24 246.374 2 ↓

Analogs

26272678
26272678
26272690
26272690

Draw Identity 99% 90% 80% 70%

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

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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) 1.79 4.16 -5.26 1 2 0 33 203.285 0 ↓
Mid Mid (pH 6-8) 1.79 4.54 -29.82 2 2 1 34 204.293 0 ↓

Analogs

26272678
26272678
26272690
26272690

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aS)-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-9-ol (6aR,9R,10aS)-5,6,6a,7,8,9,10,10…

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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) 1.79 4.07 -5.09 1 2 0 33 203.285 0 ↓
Mid Mid (pH 6-8) 1.79 4.46 -29.96 2 2 1 34 204.293 0 ↓

Analogs

26271185
26271185

Draw Identity 99% 90% 80% 70%

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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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

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 ↓

Analogs

26271185
26271185

Draw Identity 99% 90% 80% 70%

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

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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

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 -27.37 1 2 1 24 246.374 2 ↓

Analogs

26273392
26273392
26273401
26273401

Draw Identity 99% 90% 80% 70%

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

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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) -0.83 10.42 -30.1 1 2 1 24 308.445 3 ↓

Analogs

26273392
26273392
26273401
26273401

Draw Identity 99% 90% 80% 70%

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

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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) -0.83 10.37 -30.14 1 2 1 24 308.445 3 ↓

Analogs

26273413
26273413
26273424
26273424

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,9R,10aS)-4-benzyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aS,9R,10aS)-4-benzyl-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) -1.04 9.37 -25.98 1 2 1 24 294.418 2 ↓

Analogs

26273413
26273413
26273424
26273424

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aS)-4-benzyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aR,9R,10aS)-4-benzyl-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) -1.04 9.28 -26.28 1 2 1 24 294.418 2 ↓

Analogs

26285276
26285276

Draw Identity 99% 90% 80% 70%

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

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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) -0.96 8.11 -27.54 1 2 1 24 260.401 3 ↓

Analogs

26285276
26285276

Draw Identity 99% 90% 80% 70%

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

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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) -0.96 8.11 -27.79 1 2 1 24 260.401 3 ↓

Analogs

26285304
26285304

Draw Identity 99% 90% 80% 70%

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

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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) -2.02 6.57 -27.05 1 2 1 24 232.347 1 ↓

Analogs

26285304
26285304

Draw Identity 99% 90% 80% 70%

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

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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) -2.02 6.57 -27.34 1 2 1 24 232.347 1 ↓

Analogs

26287160
26287160
26287166
26287166

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aS)-4-methyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aR,9R,10aS)-4-methyl-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) -2.63 5.85 -27.83 1 2 1 24 218.32 0 ↓

Analogs

26287160
26287160
26287166
26287166

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aR)-4-methyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aR,9R,10aR)-4-methyl-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) -2.63 5.79 -28.75 1 2 1 24 218.32 0 ↓

Analogs

26271375
26271375
26271381
26271381

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aS)-4-butyl-9-methoxy-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium (6aR,9R,10aS)-4-butyl-9-methoxy-…

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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) -0.58 10.04 -28.67 0 2 1 13 274.428 4 ↓

Analogs

26271375
26271375
26271381
26271381

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aR)-4-butyl-9-methoxy-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium (6aR,9R,10aR)-4-butyl-9-methoxy-…

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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) -0.58 10.4 -28.08 0 2 1 13 274.428 4 ↓

Analogs

26261723
26261723
26261725
26261725

Draw Identity 99% 90% 80% 70%

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

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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) -1.20 8.13 -27.17 1 2 1 24 260.401 3 ↓

Analogs

26261723
26261723
26261725
26261725

Draw Identity 99% 90% 80% 70%

Popular Name: (6aR,9R,10aR)-4-butyl-5,6,6a,7,8,9,10,10a-octahydrobenzo[f]quinolin-4-ium-9-ol (6aR,9R,10aR)-4-butyl-5,6,6a,7,8…

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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) -1.20 8.06 -28.15 1 2 1 24 260.401 3 ↓

Parameters Provided:

ring.id = 509338
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 509338 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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