UCSF
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Analogs

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Popular Name: 1-isopropyl-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazolo[4,5-e]pyridine-5-carboxamide 1-isopropyl-6-methyl-N-(5-methyl…

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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) 1.22 6.31 -18.12 1 7 0 86 316.39 3 ↓

Analogs

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Popular Name: 1,3-dimethyl-N-(1,3,4-thiadiazol-2-yl)pyrazolo[3,4-b]pyridine-5-carboxamide 1,3-dimethyl-N-(1,3,4-thiadiazol…

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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) 0.60 3.92 -17.69 1 7 0 86 274.309 2 ↓
Hi High (pH 8-9.5) 0.67 2.26 -44.52 0 7 -1 92 273.301 2 ↓

Analogs

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Popular Name: 3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide 3-methyl-N-(5-methyl-1,3,4-thiad…

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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) 0.25 3.46 -16.63 2 7 0 96 274.309 2 ↓
Hi High (pH 8-9.5) 0.32 1.82 -52.34 1 7 -1 103 273.301 2 ↓

Parameters Provided:

ring.id = 236181
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 = 236181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=236181&filter.purchasability=annotated

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