UCSF
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Analogs

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Popular Name: (4S,7aS)-6-amino-3-methyl-4-(3-propoxyphenyl)-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4S,7aS)-6-amino-3-methyl-4-(3-p…

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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) 3.15 0.73 -7.6 2 6 0 93 310.357 4 ↓
Lo Low (pH 4.5-6) 3.15 1.11 -48.18 3 6 1 95 311.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7aS)-6-amino-3-methyl-4-(3-propoxyphenyl)-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4R,7aS)-6-amino-3-methyl-4-(3-p…

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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) 3.15 0.96 -8 2 6 0 93 310.357 4 ↓
Lo Low (pH 4.5-6) 3.15 1.34 -48 3 6 1 95 311.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7aR)-6-amino-4-(3-iodophenyl)-3-methyl-4,7a-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4S,7aR)-6-amino-4-(3-iodophenyl…

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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) 3.30 1.09 -7.15 2 5 0 84 378.173 1 ↓
Lo Low (pH 4.5-6) 3.30 1.46 -49.24 3 5 1 85 379.181 1 ↓

Parameters Provided:

ring.id = 591571
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 = 591571 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=591571&filter.purchasability=annotated

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