UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 4-[(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) 0.71 6.79 -59.9 1 4 0 35 210.306 1 ↓
Hi High (pH 8-9.5) 0.71 4.36 -44.82 0 4 -1 34 209.298 1 ↓
Lo Low (pH 4.5-6) -0.02 6.54 -49.61 2 4 1 38 211.314 1 ↓

Analogs

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Popular Name: 4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 4-[(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) 0.71 7.15 -62.01 1 4 0 35 210.306 1 ↓
Hi High (pH 8-9.5) 0.71 4.64 -42.79 0 4 -1 34 209.298 1 ↓
Lo Low (pH 4.5-6) -0.02 7 -52.17 2 4 1 38 211.314 1 ↓

Analogs

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Popular Name: 4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-1,2,4-triazole-3-thiol 4-[(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) 0.80 6.53 -59.96 1 4 0 35 224.333 1 ↓
Hi High (pH 8-9.5) 0.80 4.09 -44.32 0 4 -1 34 223.325 1 ↓
Mid Mid (pH 6-8) 0.07 6.37 -47.88 2 4 1 38 225.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-1,2,4-triazole-3-thiol 4-[(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) 0.80 6.89 -48.81 1 4 0 35 224.333 1 ↓
Hi High (pH 8-9.5) 0.80 4.38 -48.74 0 4 -1 34 223.325 1 ↓
Mid Mid (pH 6-8) 0.07 6.77 -40.05 2 4 1 38 225.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(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) 1.37 7.12 -59.69 1 4 0 35 238.36 2 ↓
Hi High (pH 8-9.5) 1.37 4.68 -44.34 0 4 -1 34 237.352 2 ↓
Mid Mid (pH 6-8) 0.64 7.18 -47.76 2 4 1 38 239.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S,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) 1.37 7.49 -48.65 1 4 0 35 238.36 2 ↓
Hi High (pH 8-9.5) 1.37 4.99 -48.6 0 4 -1 34 237.352 2 ↓
Mid Mid (pH 6-8) 0.64 7.6 -39.98 2 4 1 38 239.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[(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) 1.88 7.89 -59.47 1 4 0 35 252.387 3 ↓
Hi High (pH 8-9.5) 1.88 5.45 -44.03 0 4 -1 34 251.379 3 ↓
Lo Low (pH 4.5-6) 1.15 7.96 -47.59 2 4 1 38 253.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[(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) 1.88 8.27 -48.28 1 4 0 35 252.387 3 ↓
Hi High (pH 8-9.5) 1.88 5.77 -48.18 0 4 -1 34 251.379 3 ↓
Lo Low (pH 4.5-6) 1.15 8.38 -39.76 2 4 1 38 253.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(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) 1.86 7.44 -58.28 1 4 0 35 252.387 2 ↓
Hi High (pH 8-9.5) 1.86 5.01 -43.98 0 4 -1 34 251.379 2 ↓
Mid Mid (pH 6-8) 1.13 7.32 -45.6 2 4 1 38 253.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(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) 1.86 7.93 -48.38 1 4 0 35 252.387 2 ↓
Hi High (pH 8-9.5) 1.86 5.43 -48.64 0 4 -1 34 251.379 2 ↓
Mid Mid (pH 6-8) 1.13 7.99 -39.07 2 4 1 38 253.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexah…

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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) 0.16 8.1 -70.68 1 6 0 75 268.342 4 ↓
Hi High (pH 8-9.5) 0.16 5.69 -46.14 0 6 -1 74 267.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexah…

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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) 0.16 8.45 -72.35 1 6 0 75 268.342 4 ↓
Hi High (pH 8-9.5) 0.16 5.95 -44.8 0 6 -1 74 267.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexah…

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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) 0.25 7.83 -76.21 1 6 0 75 282.369 4 ↓
Hi High (pH 8-9.5) 0.25 5.4 -48.81 0 6 -1 74 281.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexah…

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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) 0.25 8.21 -64.64 1 6 0 75 282.369 4 ↓
Hi High (pH 8-9.5) 0.25 5.7 -52.41 0 6 -1 74 281.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.82 8.42 -75.94 1 6 0 75 296.396 5 ↓
Hi High (pH 8-9.5) 0.82 5.98 -48.46 0 6 -1 74 295.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.82 8.82 -64.4 1 6 0 75 296.396 5 ↓
Hi High (pH 8-9.5) 0.82 6.3 -51.94 0 6 -1 74 295.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexah…

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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) 1.32 9.2 -75.86 1 6 0 75 310.423 6 ↓
Hi High (pH 8-9.5) 1.32 6.77 -48.05 0 6 -1 74 309.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexah…

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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) 1.32 9.6 -64.19 1 6 0 75 310.423 6 ↓
Hi High (pH 8-9.5) 1.32 7.08 -51.49 0 6 -1 74 309.415 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]ace 2-[[4-[(1R,8R)-2,3,5,6,7,8-hexah…

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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) 1.31 8.76 -76.53 1 6 0 75 310.423 5 ↓
Hi High (pH 8-9.5) 1.31 6.33 -48.98 0 6 -1 74 309.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-isopropyl-1,2,4-triazol-3-yl]sulfanyl]ace 2-[[4-[(1S,8R)-2,3,5,6,7,8-hexah…

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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) 1.31 9.26 -64.16 1 6 0 75 310.423 5 ↓
Hi High (pH 8-9.5) 1.31 6.74 -51.77 0 6 -1 74 309.415 5 ↓

Parameters Provided:

ring.id = 589406
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 = 589406 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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