UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-4-(1-propyl-4-piperidyl)-1,2,4-triazole-3-thiol 5-methyl-4-(1-propyl-4-piperidyl…

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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) 0.83 8.16 -43.48 2 4 1 38 241.384 3 ↓
Mid Mid (pH 6-8) 1.56 8.28 -54.36 1 4 0 35 240.376 3 ↓

Analogs

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Popular Name: 5-ethyl-4-(1-propyl-4-piperidyl)-1,2,4-triazole-3-thiol 5-ethyl-4-(1-propyl-4-piperidyl)…

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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) 1.40 9 -43.39 2 4 1 38 255.411 4 ↓
Mid Mid (pH 6-8) 2.13 8.89 -54.2 1 4 0 35 254.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-(1-propyl-4-piperidyl)-1,2,4-triazole-3-thiol 5-isopropyl-4-(1-propyl-4-piperi…

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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) 1.89 9.37 -42.64 2 4 1 38 269.438 4 ↓
Mid Mid (pH 6-8) 2.62 9.32 -54.07 1 4 0 35 268.43 4 ↓

Parameters Provided:

ring.id = 587883
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 = 587883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=587883&filter.purchasability=annotated

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