UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26147630
26147630
26147635
26147635
26147643
26147643
26153720
26153720
26153727
26153727

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Popular Name: (4aS,8aR)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3 (4aS,8aR)-4-[3-(cyclopentoxy)-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) 5.30 12.62 -17.48 1 8 0 93 526.637 6 ↓

Analogs

26147635
26147635
26147643
26147643
26153720
26153720
26153727
26153727
26153734
26153734

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Popular Name: (4aS,8aR)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3 (4aS,8aR)-4-[3-(cyclopentoxy)-4-…

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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) 5.30 12.78 -19.31 1 8 0 93 526.637 6 ↓

Analogs

26147643
26147643
26153720
26153720
26153727
26153727
26153734
26153734
3934595
3934595

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3 (4aS,8aS)-4-[3-(cyclopentoxy)-4-…

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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) 5.30 12.34 -16.94 1 8 0 93 526.637 6 ↓

Analogs

26153720
26153720
26153727
26153727
26153734
26153734
3934595
3934595
26147621
26147621

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-2-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3 (4aS,8aS)-4-[3-(cyclopentoxy)-4-…

Find On: PubMed — Wikipedia — Google

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) 5.30 12.48 -17.7 1 8 0 93 526.637 6 ↓

Parameters Provided:

ring.id = 149255
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 = 149255 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149255&filter.purchasability=annotated

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