UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 3.26 6.68 -14.18 1 4 0 55 256.305 1
Mid Mid (pH 6-8) 3.26 7.32 -60.81 0 4 -1 58 255.297 1
Lo Low (pH 4.5-6) 3.26 7.05 -38.9 2 4 1 56 257.313 1

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) 2.48 5.28 -16.56 2 6 0 84 313.357 2
Mid Mid (pH 6-8) 2.48 6.27 -62.9 1 6 -1 87 312.349 2
Lo Low (pH 4.5-6) 2.48 5.61 -37.61 3 6 1 85 314.365 2

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) 4.76 8.19 -10.71 1 5 0 64 328.412 5
Mid Mid (pH 6-8) 4.76 9.18 -58.97 0 5 -1 67 327.404 5
Lo Low (pH 4.5-6) 4.76 8.51 -35.46 2 5 1 66 329.42 5

Parameters Provided:

ring.id = 126939
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 = 126939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

Embed Link to Results