UCSF
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Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 0.93 5.6 -83.88 3 3 2 30 213.35 2 ↓
Hi High (pH 8-9.5) 0.93 3.12 -27.68 2 3 1 29 212.342 1 ↓
Hi High (pH 8-9.5) 0.93 3.08 -28.36 2 3 1 29 212.342 2 ↓

Analogs

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Popular Name: N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine N-[(1R,8S)-2,3,5,6,7,8-hexahydro…

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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) 0.93 5 -83.4 3 3 2 30 213.35 2 ↓
Hi High (pH 8-9.5) 0.93 2.28 -25.97 2 3 1 29 212.342 1 ↓
Hi High (pH 8-9.5) 0.93 2.43 -27.12 2 3 1 29 212.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 0.93 5.04 -83.44 3 3 2 30 213.35 2 ↓
Hi High (pH 8-9.5) 0.93 2.33 -26.13 2 3 1 29 212.342 1 ↓
Hi High (pH 8-9.5) 0.93 2.48 -27.19 2 3 1 29 212.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine N-[(1S,8S)-2,3,5,6,7,8-hexahydro…

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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) 0.93 5.11 -82.28 3 3 2 30 213.35 2 ↓
Hi High (pH 8-9.5) 0.93 2.57 -27.16 2 3 1 29 212.342 1 ↓
Hi High (pH 8-9.5) 0.93 2.55 -28.05 2 3 1 29 212.342 2 ↓

Analogs

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Popular Name: (4R)-4-ethyl-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(1R,8R)-2,3,5,6,…

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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) 1.80 6.83 -81.99 3 3 2 30 241.404 3 ↓
Hi High (pH 8-9.5) 1.80 4.4 -26.32 2 3 1 29 240.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(1R,8R)-2,3,5,6,…

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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) 1.80 6.83 -82.09 3 3 2 30 241.404 3 ↓
Hi High (pH 8-9.5) 1.80 4.41 -26.2 2 3 1 29 240.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-ethyl-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine (4R)-4-ethyl-N-[(1S,8R)-2,3,5,6,…

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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) 1.80 6.53 -82.33 3 3 2 30 241.404 3 ↓
Hi High (pH 8-9.5) 1.80 4.02 -26.15 2 3 1 29 240.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-ethyl-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,5-dihydrothiazol-2-amine (4S)-4-ethyl-N-[(1S,8R)-2,3,5,6,…

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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) 1.80 6.53 -82.35 3 3 2 30 241.404 3 ↓
Hi High (pH 8-9.5) 1.80 4.02 -26.09 2 3 1 29 240.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,4-dimethyl-5H-thiazol-2-amine N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.74 6.67 -81.15 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.74 4.25 -25.32 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4,4-dimethyl-5H-thiazol-2-amine N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.74 6.37 -81.41 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.74 3.86 -25.11 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5R)-N-[(1R,8R)-2,3,5,6,7,8-hexa…

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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) 1.30 6.02 -82.17 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.30 3.56 -26.4 2 3 1 29 226.369 1 ↓
Hi High (pH 8-9.5) 1.30 3.61 -27.11 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5S)-N-[(1R,8R)-2,3,5,6,7,8-hexa…

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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) 1.30 6.02 -82.15 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.30 3.55 -26.57 2 3 1 29 226.369 1 ↓
Hi High (pH 8-9.5) 1.30 3.6 -27.27 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5R)-N-[(1S,8R)-2,3,5,6,7,8-hexa…

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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) 1.30 5.73 -82.42 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.30 3.2 -26.56 2 3 1 29 226.369 1 ↓
Hi High (pH 8-9.5) 1.30 3.21 -26.89 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5S)-N-[(1S,8R)-2,3,5,6,7,8-hexa…

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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) 1.30 5.72 -82.5 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.30 3.2 -26.75 2 3 1 29 226.369 1 ↓
Hi High (pH 8-9.5) 1.30 3.21 -27.06 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,8R)-2,3,5,6,7,8-hexa…

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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) 1.26 6.04 -81.97 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.26 3.61 -26.79 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R,8R)-2,3,5,6,7,8-hexa…

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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) 1.26 6.03 -81.7 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.26 3.61 -26.39 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,8R)-2,3,5,6,7,8-hexa…

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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) 1.26 5.74 -82.3 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.26 3.23 -26.66 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S,8R)-2,3,5,6,7,8-hexa…

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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) 1.26 5.73 -81.93 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.26 3.22 -26.23 2 3 1 29 226.369 2 ↓

Analogs

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Popular Name: (4R)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,8R)-2,3,5,6,7,8-hexa…

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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) 2.57 8.12 -83.51 3 3 2 30 269.458 4 ↓
Hi High (pH 8-9.5) 2.57 5.7 -26.97 2 3 1 29 268.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R,8R)-2,3,5,6,7,8-hexa…

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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) 2.57 8.11 -83.59 3 3 2 30 269.458 4 ↓
Hi High (pH 8-9.5) 2.57 5.68 -26.93 2 3 1 29 268.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,8R)-2,3,5,6,7,8-hexa…

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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) 2.57 7.82 -83.83 3 3 2 30 269.458 4 ↓
Hi High (pH 8-9.5) 2.57 5.31 -26.86 2 3 1 29 268.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S,8R)-2,3,5,6,7,8-hexa…

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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) 2.57 7.81 -83.86 3 3 2 30 269.458 4 ↓
Hi High (pH 8-9.5) 2.57 5.3 -26.82 2 3 1 29 268.45 4 ↓

Parameters Provided:

ring.id = 589537
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 = 589537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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