UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167626
4167626
33787330
33787330

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Popular Name: 6-amino-4-{3-[(4-fluorobenzyl)oxy]phenyl}-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-4-{3-[(4-fluorobenzyl)ox…

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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) 3.23 -1.57 -10.19 3 6 0 96 376.391 4 ↓
Ref Reference (pH 7) 3.23 5.01 -11.15 3 6 0 97 376.391 4 ↓
Lo Low (pH 4.5-6) 3.24 5.42 -48.99 4 6 1 99 377.399 4 ↓

Analogs

33787330
33787330
4167614
4167614

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-4-{3-[(4-fluorobenzyl)oxy]phenyl}-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-4-{3-[(4-fluorobenzyl)ox…

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) 3.23 -1.57 -10.16 3 6 0 96 376.391 4 ↓
Ref Reference (pH 7) 3.23 4.91 -11.19 3 6 0 97 376.391 4 ↓
Lo Low (pH 4.5-6) 3.24 5.33 -48.93 4 6 1 99 377.399 4 ↓

Parameters Provided:

ring.id = 246322
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 = 246322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246322&filter.purchasability=annotated

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