UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35736803
35736803
35736802
35736802
35736801
35736801
35736800
35736800
37031156
37031156

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-methyl-N-[(1S)-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) 4.09 7.66 -38.76 2 3 1 37 293.456 3 ↓

Analogs

35736803
35736803
35736802
35736802
35736801
35736801
35736800
35736800
37031156
37031156

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2S,3aS,7aS)-N-methyl-N-[(1R)-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) 4.09 7.64 -37.8 2 3 1 37 293.456 3 ↓

Analogs

35736803
35736803
35736802
35736802
35736801
35736801
35736800
35736800
37031156
37031156

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-methyl-N-[(1S)-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) 4.09 7.52 -34.72 2 3 1 37 293.456 3 ↓

Analogs

35736803
35736803
35736802
35736802
35736801
35736801
35736800
35736800
37031156
37031156

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamid (2R,3aS,7aS)-N-methyl-N-[(1R)-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) 4.09 7.53 -34.88 2 3 1 37 293.456 3 ↓

Analogs

35736800
35736800
35736801
35736801
35736802
35736802
35736803
35736803

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-methyl-N-[(1R)-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) 4.32 8.47 -37.85 2 3 1 37 307.483 3 ↓

Analogs

35736800
35736800
35736801
35736801
35736802
35736802
35736803
35736803

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-methyl-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-methyl-N-[(1S)-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) 4.32 8.49 -38.89 2 3 1 37 307.483 3 ↓

Analogs

35736800
35736800
35736801
35736801
35736802
35736802
35736803
35736803

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-[(1R)-1-(5-methyl-2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-methyl-N-[(1R)-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) 4.32 8.36 -34.93 2 3 1 37 307.483 3 ↓

Analogs

35736800
35736800
35736801
35736801
35736802
35736802
35736803
35736803

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-methyl-N-[(1S)-1-(5-methyl-2-thienyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-methyl-N-[(1S)-1-…

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Activity (Go SEA)

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) 4.32 8.35 -34.78 2 3 1 37 307.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-1-(2-thienyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1S)-1-(2-thieny…

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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) 4.35 6.88 -36.74 3 3 1 46 293.456 4 ↓
Hi High (pH 8-9.5) 4.35 5.63 -6.4 2 3 0 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-1-(2-thienyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1R)-1-(2-thieny…

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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) 4.35 6.86 -36.39 3 3 1 46 293.456 4 ↓
Hi High (pH 8-9.5) 4.35 5.63 -6.37 2 3 0 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-1-(2-thienyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1S)-1-(2-thieny…

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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) 4.35 6.76 -33.61 3 3 1 46 293.456 4 ↓
Hi High (pH 8-9.5) 4.35 5.49 -4.49 2 3 0 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-1-(2-thienyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1R)-1-(2-thieny…

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Activity (Go SEA)

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) 4.35 6.76 -33.62 3 3 1 46 293.456 4 ↓
Hi High (pH 8-9.5) 4.35 5.49 -4.38 2 3 0 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-1-(2-thienyl)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1S)-1-(2-thieny…

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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) 4.91 7.98 -38.91 3 3 1 46 307.483 5 ↓
Hi High (pH 8-9.5) 4.91 6.72 -8.67 2 3 0 41 306.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-1-(2-thienyl)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[(1R)-1-(2-thieny…

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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) 4.91 7.98 -37.87 3 3 1 46 307.483 5 ↓
Hi High (pH 8-9.5) 4.91 6.72 -8.52 2 3 0 41 306.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-1-(2-thienyl)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1S)-1-(2-thieny…

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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) 4.91 7.85 -34.96 3 3 1 46 307.483 5 ↓
Hi High (pH 8-9.5) 4.91 6.58 -6.49 2 3 0 41 306.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-1-(2-thienyl)butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[(1R)-1-(2-thieny…

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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) 4.91 7.85 -35.27 3 3 1 46 307.483 5 ↓
Hi High (pH 8-9.5) 4.91 6.58 -6.37 2 3 0 41 306.475 5 ↓

Parameters Provided:

ring.id = 578812
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 = 578812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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