UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-cyclopropyl-4-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(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) 1.17 7.18 -45.71 1 4 0 35 250.371 2 ↓
Hi High (pH 8-9.5) 1.17 4.64 -43.85 0 4 -1 34 249.363 2 ↓
Mid Mid (pH 6-8) 0.44 6.98 -38.86 2 4 1 38 251.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-4-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(1R,8S)-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) 1.17 8.51 -42.18 1 4 0 35 250.371 2 ↓
Hi High (pH 8-9.5) 1.17 6.08 -50.27 0 4 -1 34 249.363 2 ↓
Mid Mid (pH 6-8) 0.44 8.37 -34.58 2 4 1 38 251.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-4-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(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) 1.17 8.53 -42.47 1 4 0 35 250.371 2 ↓
Hi High (pH 8-9.5) 1.17 6.1 -50.33 0 4 -1 34 249.363 2 ↓
Mid Mid (pH 6-8) 0.44 8.4 -34.88 2 4 1 38 251.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-4-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(1S,8S)-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) 1.17 7.53 -59.51 1 4 0 35 250.371 2 ↓
Hi High (pH 8-9.5) 1.17 4.96 -45.36 0 4 -1 34 249.363 2 ↓
Mid Mid (pH 6-8) 0.44 7.4 -45.89 2 4 1 38 251.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.62 8.5 -68.93 1 6 0 75 308.407 5 ↓
Hi High (pH 8-9.5) 0.62 5.95 -51.39 0 6 -1 74 307.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.62 9.82 -58.67 1 6 0 75 308.407 5 ↓
Hi High (pH 8-9.5) 0.62 7.4 -52.97 0 6 -1 74 307.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.62 9.85 -58.85 1 6 0 75 308.407 5 ↓
Hi High (pH 8-9.5) 0.62 7.4 -53.14 0 6 -1 74 307.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.62 8.85 -75.47 1 6 0 75 308.407 5 ↓
Hi High (pH 8-9.5) 0.62 6.29 -49.01 0 6 -1 74 307.399 5 ↓

Parameters Provided:

ring.id = 589409
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 = 589409 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589409&filter.purchasability=annotated

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