UCSF
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Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)acetam N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.61 -0.4 -22.56 1 9 0 100 417.425 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-fluorophenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridazin-6 N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.77 0.34 -20.73 1 9 0 100 435.415 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-methyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]ace N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 2.22 0.04 -23.06 1 9 0 100 431.452 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridaz N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 2.64 0.36 -22.92 1 9 0 100 445.479 4 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridaz N-(2,3-dihydro-1,4-benzodioxin-6…

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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) 2.64 0.22 -22.79 1 9 0 100 445.479 4 ↓

Parameters Provided:

ring.id = 95910
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 = 95910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95910&filter.purchasability=annotated

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