UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-1-methyl-2-morpholino-ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S)-1-methyl-2-morpholino-et…

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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) 1.58 5.37 -44.45 0 5 -1 43 269.394 5 ↓
Mid Mid (pH 6-8) 1.58 7.37 -50.32 1 5 0 44 270.402 5 ↓
Mid Mid (pH 6-8) 0.85 5.45 -11.21 1 5 0 46 270.402 5 ↓

Analogs

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Popular Name: 4-[(1R)-1-methyl-2-morpholino-ethyl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R)-1-methyl-2-morpholino-et…

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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) 1.58 5.37 -44.33 0 5 -1 43 269.394 5 ↓
Mid Mid (pH 6-8) 0.85 5.26 -11.1 1 5 0 46 270.402 5 ↓
Mid Mid (pH 6-8) 1.58 7.37 -50.59 1 5 0 44 270.402 5 ↓

Analogs

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Popular Name: 2-[[4-[(1S)-1-methyl-2-morpholino-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S)-1-methyl-2-morpholin…

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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) -0.14 5.67 -47.57 0 7 -1 83 285.349 6 ↓
Mid Mid (pH 6-8) -0.14 7.67 -72.2 1 7 0 85 286.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R)-1-methyl-2-morpholino-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R)-1-methyl-2-morpholin…

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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) -0.14 5.7 -47.56 0 7 -1 83 285.349 6 ↓
Mid Mid (pH 6-8) -0.14 7.87 -66.43 1 7 0 85 286.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-methyl-4-[(1S)-1-methyl-2-morpholino-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-methyl-4-[(1S)-1-methyl-2-…

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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) -0.05 5.29 -49.2 0 7 -1 83 299.376 6 ↓
Mid Mid (pH 6-8) -0.05 7.29 -68.72 1 7 0 85 300.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-methyl-4-[(1R)-1-methyl-2-morpholino-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-methyl-4-[(1R)-1-methyl-2-…

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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) -0.05 5.3 -49.11 0 7 -1 83 299.376 6 ↓
Mid Mid (pH 6-8) -0.05 7.3 -68.87 1 7 0 85 300.384 6 ↓

Analogs

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Popular Name: 2-[[5-ethyl-4-[(1S)-1-methyl-2-morpholino-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[(1S)-1-methyl-2-m…

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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) 0.52 5.89 -48.81 0 7 -1 83 313.403 7 ↓
Mid Mid (pH 6-8) 0.52 7.89 -68.45 1 7 0 85 314.411 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-ethyl-4-[(1R)-1-methyl-2-morpholino-ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[(1R)-1-methyl-2-m…

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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) 0.52 5.9 -48.69 0 7 -1 83 313.403 7 ↓
Mid Mid (pH 6-8) 0.52 7.91 -68.64 1 7 0 85 314.411 7 ↓

Parameters Provided:

ring.id = 572120
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 = 572120 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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