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Analogs

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Popular Name: (13R,13aS)-3,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol (13R,13aS)-3,9,10-trimethoxy-13-…

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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) 2.77 5.29 -9.62 1 5 0 51 355.434 3 ↓

Analogs

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Popular Name: (13S,13aS)-3,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol (13S,13aS)-3,9,10-trimethoxy-13-…

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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) 2.77 5.38 -9.72 1 5 0 51 355.434 3 ↓

Analogs

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Popular Name: (13R,13aS)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-3-ol (13R,13aS)-2,9,10-trimethoxy-13-…

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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) 2.77 5.32 -12.45 1 5 0 51 355.434 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (13S,13aS)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-3-ol (13S,13aS)-2,9,10-trimethoxy-13-…

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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) 2.77 5.42 -12.73 1 5 0 51 355.434 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (13R,13aS)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-10-ol (13R,13aS)-2,3,9-trimethoxy-13-m…

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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) 2.77 7.38 -43.72 2 5 1 52 356.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (13S,13aS)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-10-ol (13S,13aS)-2,3,9-trimethoxy-13-m…

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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) 2.77 7.29 -43.12 2 5 1 52 356.442 3 ↓

Analogs

14559049
14559049
30725153
30725153
4104675
4104675

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Popular Name: (13aR)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol (13aR)-2,3,9-trimethoxy-6,8,13,1…

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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) 2.44 6.89 -45.44 2 5 1 52 342.415 3 ↓

Analogs

30725153
30725153
31474869
31474869
607758
607758
640300
640300
1092266
1092266

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Popular Name: (13aS)-3,9,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-7-ium-2-ol (13aS)-3,9,10-trimethoxy-7-methy…

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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) -1.34 8.21 -39.89 1 5 1 48 356.442 3 ↓

Analogs

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Popular Name: (13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-7-ium-10-o (13aS)-2,3,11-trimethoxy-7-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 8400 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 8400 0.27 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) -1.53 8.08 -45.13 1 5 1 48 356.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (13S,13aS)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline (13S,13aS)-2,3,9,10-tetramethoxy…

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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) 3.08 7.45 -10.41 0 5 0 40 369.461 4 ↓

Parameters Provided:

ring.id = 136600
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 = 136600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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