UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(5-acetyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide N-(5-acetyl-6,7-dihydro-4H-thiaz…

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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) 1.47 -2.88 -12.7 1 5 0 62 307.4 2 ↓

Analogs

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Popular Name: 5-bromo-N-(5-ethyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide 5-bromo-N-(5-ethyl-6,7-dihydro-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) 3.41 5.59 -10.62 1 4 0 45 372.313 3 ↓
Hi High (pH 8-9.5) 3.48 4.32 -41.61 0 4 -1 52 371.305 3 ↓
Mid Mid (pH 6-8) 3.41 7.85 -44.47 2 4 1 46 373.321 3 ↓

Analogs

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Popular Name: 3-ethyl-N-(4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide 3-ethyl-N-(4,5,6,7-tetrahydrothi…

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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) 2.70 5.68 -51.91 3 4 1 59 294.425 3 ↓
Hi High (pH 8-9.5) 2.77 4.15 -62.32 2 4 0 65 293.417 3 ↓
Mid Mid (pH 6-8) 2.70 3.99 -8.26 2 4 0 54 293.417 3 ↓

Parameters Provided:

ring.id = 93390
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 = 93390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93390&filter.purchasability=annotated

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