UCSF
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Analogs

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Popular Name: N-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-3,5-dimethyl-isoxazole-4-sulfonamide N-[2-(1-ethylpyrrolo[2,3-b]pyrid…

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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) 1.36 5.76 -15.68 1 7 0 90 348.428 6 ↓

Analogs

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Popular Name: 3,5-dimethyl-N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]isoxazole-4-sulfonamide 3,5-dimethyl-N-[2-(1-methylpyrro…

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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) 0.98 4.87 -15.54 1 7 0 90 334.401 5 ↓

Analogs

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Popular Name: 3,5-dimethyl-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]isoxazole-4-sulfonamide 3,5-dimethyl-N-[2-(1-propylpyrro…

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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) 1.86 6.51 -15.48 1 7 0 90 362.455 7 ↓

Parameters Provided:

ring.id = 378653
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 = 378653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=378653&filter.purchasability=annotated

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