UCSF
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Analogs

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Popular Name: N-(3-thienylmethyl)tetrazolo[1,5-a]pyrazin-5-amine N-(3-thienylmethyl)tetrazolo[1,5…

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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) 0.69 3.17 -9.49 1 6 0 68 232.272 3 ↓
Lo Low (pH 4.5-6) 0.69 3.64 -49.51 2 6 1 69 233.28 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-thienyl)ethyl]tetrazolo[1,5-a]pyrazin-5-amine N-[(1S)-1-(3-thienyl)ethyl]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) 1.25 3.92 -9.01 1 6 0 68 246.299 3 ↓
Lo Low (pH 4.5-6) 1.25 4.39 -48.78 2 6 1 69 247.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-thienyl)ethyl]tetrazolo[1,5-a]pyrazin-5-amine N-[(1R)-1-(3-thienyl)ethyl]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) 1.25 3.91 -8.99 1 6 0 68 246.299 3 ↓
Lo Low (pH 4.5-6) 1.25 4.38 -48.8 2 6 1 69 247.307 3 ↓

Parameters Provided:

ring.id = 179386
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 = 179386 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=179386&filter.purchasability=annotated

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