UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 0.98 5.55 -39.55 2 4 1 37 294.444 3
Hi High (pH 8-9.5) 0.98 3.71 -9.63 1 4 0 36 293.436 3
Mid Mid (pH 6-8) 0.98 6.84 -104.53 3 4 2 41 295.452 3

Analogs

Draw Identity 99% 90% 80% 70%

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) 0.98 5.55 -39.6 2 4 1 37 294.444 3
Hi High (pH 8-9.5) 0.98 3.7 -9.65 1 4 0 36 293.436 3
Mid Mid (pH 6-8) 0.98 6.83 -104.5 3 4 2 41 295.452 3

Analogs

Draw Identity 99% 90% 80% 70%

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) 0.43 7.45 -104.74 3 4 2 41 295.452 3
Hi High (pH 8-9.5) 0.43 3.92 -9.19 1 4 0 36 293.436 3
Mid Mid (pH 6-8) 0.43 5.1 -44.66 2 4 1 40 294.444 3

Analogs

Draw Identity 99% 90% 80% 70%

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) 0.43 7.45 -104.73 3 4 2 41 295.452 3
Hi High (pH 8-9.5) 0.43 4.03 -9.21 1 4 0 36 293.436 3
Mid Mid (pH 6-8) 0.43 5.1 -44.65 2 4 1 40 294.444 3

Parameters Provided:

ring.id = 210797
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 = 210797 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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