UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidin-2-yl]methanamine [(2R)-1-(tetrazolo[1,5-a]pyrazin…

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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) -0.86 1.31 -62.7 3 7 1 87 220.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidin-2-yl]methanamine [(2S)-1-(tetrazolo[1,5-a]pyrazin…

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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) -0.86 1.31 -62.72 3 7 1 87 220.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(tetrazolo[1,5-a…

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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) -0.06 4.95 -64.6 1 8 0 101 248.246 2 ↓
Mid Mid (pH 6-8) -0.06 4.46 -41.74 0 8 -1 99 247.238 2 ↓
Lo Low (pH 4.5-6) -0.06 5.41 -134.24 2 8 1 102 249.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(tetrazolo[1,5-a…

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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) -0.06 4.93 -47.94 1 8 0 101 248.246 2 ↓
Mid Mid (pH 6-8) -0.06 4.44 -40.25 0 8 -1 99 247.238 2 ↓
Lo Low (pH 4.5-6) -0.06 5.39 -116.01 2 8 1 102 249.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(tetrazolo[1,5-a]…

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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) 0.28 5.54 -63.61 1 8 0 101 262.273 3 ↓
Mid Mid (pH 6-8) 0.28 4.95 -40.79 0 8 -1 99 261.265 3 ↓
Lo Low (pH 4.5-6) 0.28 6 -130.05 2 8 1 102 263.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(tetrazolo[1,5-a]…

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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) 0.28 5.4 -63.47 1 8 0 101 262.273 3 ↓
Mid Mid (pH 6-8) 0.28 5.04 -44.28 0 8 -1 99 261.265 3 ↓
Lo Low (pH 4.5-6) 0.28 5.86 -133.08 2 8 1 102 263.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(tetrazolo[1,5-a…

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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) 0.84 6.31 -63.57 1 8 0 101 276.3 4 ↓
Mid Mid (pH 6-8) 0.84 5.71 -40.91 0 8 -1 99 275.292 4 ↓
Lo Low (pH 4.5-6) 0.84 6.77 -130.08 2 8 1 102 277.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(tetrazolo[1,5-a]pyrazin-5-yl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(tetrazolo[1,5-a…

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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) 0.84 6.17 -63.59 1 8 0 101 276.3 4 ↓
Mid Mid (pH 6-8) 0.84 5.81 -44.48 0 8 -1 99 275.292 4 ↓
Lo Low (pH 4.5-6) 0.84 6.62 -133.4 2 8 1 102 277.308 4 ↓

Parameters Provided:

ring.id = 109157
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 = 109157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=109157&filter.purchasability=annotated

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