UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3aS,7aS)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-[[4-[(1R)-1-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) 4.01 7.46 -89.27 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 4.01 5.55 -32.21 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-[[4-[(1S)-1-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) 4.01 7.47 -89 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 4.01 5.57 -32.34 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-[[4-[(1R)-1-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) 4.01 7.73 -88.6 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 4.01 5.79 -31.64 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-[[4-[(1S)-1-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) 4.01 7.74 -88.82 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 4.01 5.84 -31.59 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-[(4-isobutylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-[(4-isobutylpiper…

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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) 3.93 7.86 -90.72 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 3.93 5.89 -32.07 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-[(4-isobutylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-[(4-isobutylpiper…

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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) 3.93 8.12 -90.56 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 3.93 6.17 -31.54 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-[(4-isobutylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-[(4-isobutylpiper…

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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) 3.93 7.75 -91.2 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 3.93 5.78 -32.5 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-[(4-isobutylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-[(4-isobutylpiper…

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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) 3.93 8.1 -90.94 3 3 2 24 281.488 4 ↓
Hi High (pH 8-9.5) 3.93 6.14 -32.01 2 3 1 23 280.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-[(4-tert-butylpip…

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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) 3.99 7.16 -87.75 3 3 2 24 281.488 3 ↓
Hi High (pH 8-9.5) 3.99 5.04 -32.14 2 3 1 23 280.48 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-[(4-tert-butylpip…

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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) 3.99 7.37 -87.72 3 3 2 24 281.488 3 ↓
Hi High (pH 8-9.5) 3.99 5.23 -31.71 2 3 1 23 280.48 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-[(4-tert-butylpip…

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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) 3.99 7.05 -88.23 3 3 2 24 281.488 3 ↓
Hi High (pH 8-9.5) 3.99 4.91 -32.68 2 3 1 23 280.48 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-[(4-tert-butylpip…

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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) 3.99 7.32 -88.14 3 3 2 24 281.488 3 ↓
Hi High (pH 8-9.5) 3.99 5.2 -32.24 2 3 1 23 280.48 3 ↓

Parameters Provided:

ring.id = 395175
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 = 395175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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