UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39159860
39159860
39159861
39159861
39159862
39159862
39159863
39159863

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) 1.00 0.14 -31.45 3 11 -1 160 458.495 5
Lo Low (pH 4.5-6) 1.00 0.6 -30.25 4 11 0 162 459.503 5

Analogs

39159860
39159860
39159861
39159861
39159862
39159862
39159863
39159863

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) 1.00 2.81 -36.62 3 11 -1 160 458.495 5
Lo Low (pH 4.5-6) 1.00 3.27 -43.89 4 11 0 162 459.503 5

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) -1.38 -3.77 -37.51 3 11 -1 160 374.333 3
Lo Low (pH 4.5-6) -1.38 -3.32 -48.93 4 11 0 162 375.341 3

Parameters Provided:

ring.id = 593034
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 = 593034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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