UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-5-amino-3H-1,2,4-triazole-3-thiol (3R)-5-amino-3H-1,2,4-triazole-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) -0.35 -1.91 -32.39 3 4 1 65 117.157 0 ↓
Hi High (pH 8-9.5) -0.35 -1.37 -31.06 3 4 0 65 116.149 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-amino-3H-1,2,4-triazole-3-thiol (3S)-5-amino-3H-1,2,4-triazole-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) -0.35 -1.91 -32.38 3 4 1 65 117.157 0 ↓
Hi High (pH 8-9.5) -0.35 -1.37 -31.05 3 4 0 65 116.149 0 ↓

Analogs

38578600
38578600

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3H-1,2,4-triazole-3-thiol (3S)-3H-1,2,4-triazole-3-thiol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.18 -1.43 -36.13 1 3 1 39 102.142 0 ↓

Analogs

38578598
38578598

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3H-1,2,4-triazole-3-thiol (3R)-3H-1,2,4-triazole-3-thiol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.18 -1.43 -36.12 1 3 1 39 102.142 0 ↓

Parameters Provided:

ring.id = 359655
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 = 359655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=359655&filter.purchasability=annotated

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