UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-6-[(2-fluorophenyl)sulfonylmethyl]-2-methyl-4-[2-(trifluorometh (4R,5Z)-5-[ethoxy(hydroxy)methyl…

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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) 4.23 10.19 -45.44 0 6 -1 103 507.485 7 ↓
Mid Mid (pH 6-8) 4.98 10.98 -19.57 1 6 0 96 508.493 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-6-[(2-fluorophenyl)sulfonylmethyl]-2-methyl-4-[2-(trifluorometh (4S,5Z)-5-[ethoxy(hydroxy)methyl…

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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) 4.23 10.19 -45.05 0 6 -1 103 507.485 7 ↓
Mid Mid (pH 6-8) 4.98 10.94 -24.05 1 6 0 96 508.493 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(o-tolylsulfonylmethyl)-4-[2-(trifluoromethyl)phenyl (4R,5Z)-5-[ethoxy(hydroxy)methyl…

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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) 4.51 10.79 -43.07 0 6 -1 103 503.522 7 ↓
Mid Mid (pH 6-8) 5.27 11.59 -21.6 1 6 0 96 504.53 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-(o-tolylsulfonylmethyl)-4-[2-(trifluoromethyl)phenyl (4S,5Z)-5-[ethoxy(hydroxy)methyl…

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) 4.51 10.79 -43.43 0 6 -1 103 503.522 7 ↓
Mid Mid (pH 6-8) 5.27 11.53 -27.2 1 6 0 96 504.53 8 ↓

Parameters Provided:

ring.id = 510637
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 = 510637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=510637&filter.purchasability=annotated

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