UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-isopropyl-5-[methyl(tetrahydropyran-4-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-isopropyl-5-[methyl(tetrah…

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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) 1.16 9.14 -47.47 0 7 -1 83 313.403 6 ↓
Lo Low (pH 4.5-6) 1.16 9.29 -35.53 1 7 0 85 314.411 6 ↓

Analogs

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Popular Name: 2-[[5-[methyl(tetrahydropyran-4-yl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[methyl(tetrahydropyran-4-…

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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) 1.30 9.41 -46.4 0 7 -1 83 313.403 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-methyl-5-[methyl(tetrahydropyran-4-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-methyl-5-[methyl(tetrahydr…

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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) 0.42 7.92 -46.2 0 7 -1 83 285.349 5 ↓
Lo Low (pH 4.5-6) 0.42 8.08 -36.6 1 7 0 85 286.357 5 ↓

Analogs

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Popular Name: 2-[[4-ethyl-5-[methyl(tetrahydropyran-4-yl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-ethyl-5-[methyl(tetrahydro…

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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) 0.80 8.66 -46.49 0 7 -1 83 299.376 6 ↓
Lo Low (pH 4.5-6) 0.80 8.81 -35.78 1 7 0 85 300.384 6 ↓

Parameters Provided:

ring.id = 114788
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 = 114788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114788&filter.purchasability=annotated

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