UCSF
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Analogs

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Popular Name: N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 2.36 4.3 -36.05 2 3 1 23 266.453 4 ↓
Mid Mid (pH 6-8) 2.36 6.86 -77.92 3 3 2 24 267.461 4 ↓
Mid Mid (pH 6-8) 2.36 6.11 -101.46 3 3 2 24 267.461 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 2.36 4.42 -36.19 2 3 1 23 266.453 4 ↓
Mid Mid (pH 6-8) 2.36 6.97 -78.7 3 3 2 24 267.461 4 ↓
Mid Mid (pH 6-8) 2.36 6.21 -101.56 3 3 2 24 267.461 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.94 4.78 -39.53 2 3 1 23 266.453 5 ↓
Mid Mid (pH 6-8) 1.94 7.34 -81.5 3 3 2 24 267.461 5 ↓
Mid Mid (pH 6-8) 1.94 6.59 -105.38 3 3 2 24 267.461 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]-2-methyl-propan N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.94 4.8 -39.55 2 3 1 23 266.453 5 ↓
Mid Mid (pH 6-8) 1.94 7.36 -81.15 3 3 2 24 267.461 5 ↓
Mid Mid (pH 6-8) 1.94 6.6 -105.47 3 3 2 24 267.461 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]-N-methyl-methanamine 1-[(3S)-1-[(1R,8R)-2,3,5,6,7,8-h…

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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) 1.17 2.49 -39.38 2 3 1 23 224.372 3 ↓
Mid Mid (pH 6-8) 1.17 5.04 -79.79 3 3 2 24 225.38 3 ↓
Mid Mid (pH 6-8) 1.17 4.3 -101.72 3 3 2 24 225.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]-N-methyl-methanamine 1-[(3R)-1-[(1R,8R)-2,3,5,6,7,8-h…

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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) 1.17 2.61 -39.49 2 3 1 23 224.372 3 ↓
Mid Mid (pH 6-8) 1.17 4.4 -101.81 3 3 2 24 225.38 3 ↓
Mid Mid (pH 6-8) 1.17 5.17 -80.55 3 3 2 24 225.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.19 3.44 -38.69 2 3 1 23 238.399 4 ↓
Mid Mid (pH 6-8) 1.19 6 -80.11 3 3 2 24 239.407 4 ↓
Mid Mid (pH 6-8) 1.19 5.24 -103.37 3 3 2 24 239.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.19 3.35 -38.5 2 3 1 23 238.399 4 ↓
Mid Mid (pH 6-8) 1.19 5.93 -79.38 3 3 2 24 239.407 4 ↓
Mid Mid (pH 6-8) 1.19 5.15 -102.42 3 3 2 24 239.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.70 4.1 -39.54 2 3 1 23 252.426 5 ↓
Mid Mid (pH 6-8) 1.70 6.67 -80.97 3 3 2 24 253.434 5 ↓
Mid Mid (pH 6-8) 1.70 5.91 -104.31 3 3 2 24 253.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.70 4.1 -39.53 2 3 1 23 252.426 5 ↓
Mid Mid (pH 6-8) 1.70 5.9 -104.46 3 3 2 24 253.434 5 ↓
Mid Mid (pH 6-8) 1.70 6.68 -80.64 3 3 2 24 253.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3S)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.84 3.96 -37.43 2 3 1 23 252.426 4 ↓
Mid Mid (pH 6-8) 1.84 6.53 -79.35 3 3 2 24 253.434 4 ↓
Mid Mid (pH 6-8) 1.84 5.76 -103.14 3 3 2 24 253.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[(1R,8R)-2,3,5,6,7,8-…

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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) 1.84 3.87 -37.34 2 3 1 23 252.426 4 ↓
Mid Mid (pH 6-8) 1.84 5.67 -102.07 3 3 2 24 253.434 4 ↓
Mid Mid (pH 6-8) 1.84 6.44 -78.59 3 3 2 24 253.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.19 1.03 -44.44 3 3 1 34 210.345 2 ↓
Hi High (pH 8-9.5) 0.19 4.73 -98.34 4 3 2 35 211.353 2 ↓
Mid Mid (pH 6-8) 0.19 3.54 -83.53 4 3 2 35 211.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(1R,8S)-2,3,5,6,7,8-hex…

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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) 0.19 0 -44.9 3 3 1 34 210.345 2 ↓
Hi High (pH 8-9.5) 0.19 4.61 -99.62 4 3 2 35 211.353 2 ↓
Mid Mid (pH 6-8) 0.19 2.44 -104.92 4 3 2 35 211.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(1S,8R)-2,3,5,6,7,8-hex…

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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) 0.19 0.04 -43.74 3 3 1 34 210.345 2 ↓
Hi High (pH 8-9.5) 0.19 4.58 -99.86 4 3 2 35 211.353 2 ↓
Mid Mid (pH 6-8) 0.19 2.39 -104.73 4 3 2 35 211.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(1S,8S)-2,3,5,6,7,8-hex…

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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) 0.19 0.56 -44.41 3 3 1 34 210.345 2 ↓
Hi High (pH 8-9.5) 0.19 4.71 -98.36 4 3 2 35 211.353 2 ↓
Mid Mid (pH 6-8) 0.19 2.53 -106.32 4 3 2 35 211.353 2 ↓

Parameters Provided:

ring.id = 38680
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 = 38680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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