UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]tetrazolo[1,5-a]pyrazin-5-amine N-[(1S)-1-cyclohexylethyl]tetraz…

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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) 2.32 5.02 -7.66 1 6 0 68 246.318 3 ↓
Lo Low (pH 4.5-6) 2.32 5.49 -46.04 2 6 1 69 247.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylethyl]tetrazolo[1,5-a]pyrazin-5-amine N-[(1R)-1-cyclohexylethyl]tetraz…

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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) 2.32 5.23 -7.58 1 6 0 68 246.318 3 ↓
Lo Low (pH 4.5-6) 2.32 5.69 -45.76 2 6 1 69 247.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclohexylpropyl]tetrazolo[1,5-a]pyrazin-5-amine N-[(1S)-1-cyclohexylpropyl]tetra…

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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) 2.86 5.33 -7.49 1 6 0 68 260.345 4 ↓
Lo Low (pH 4.5-6) 2.86 5.78 -44.91 2 6 1 69 261.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylpropyl]tetrazolo[1,5-a]pyrazin-5-amine N-[(1R)-1-cyclohexylpropyl]tetra…

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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) 2.86 6.33 -8.08 1 6 0 68 260.345 4 ↓
Lo Low (pH 4.5-6) 2.86 6.8 -46.32 2 6 1 69 261.353 4 ↓

Analogs

44610310
44610310
44610320
44610320
44610322
44610322
44610324
44610324
44610338
44610338

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(dimethylamino)cyclohexyl]methyl]tetrazolo[1,5-a]pyrazin-5-amine N-[[1-(dimethylamino)cyclohexyl]…

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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) 1.71 5.21 -44.98 2 7 1 72 276.368 4 ↓
Hi High (pH 8-9.5) 1.71 3.01 -7.57 1 7 0 71 275.36 4 ↓
Lo Low (pH 4.5-6) 1.71 5.68 -107.07 3 7 2 74 277.376 4 ↓

Parameters Provided:

ring.id = 221643
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 = 221643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221643&filter.purchasability=annotated

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