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) 1.38 4.24 -41.59 3 4 1 53 277.388 4
Hi High (pH 8-9.5) 1.38 3.76 -4.79 2 4 0 52 276.38 4
Lo Low (pH 4.5-6) 1.38 6.29 -101.66 4 4 2 54 278.396 4

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) 1.38 4.33 -42.02 3 4 1 53 277.388 4
Hi High (pH 8-9.5) 1.38 3.85 -4.98 2 4 0 52 276.38 4
Lo Low (pH 4.5-6) 1.38 6.43 -101.49 4 4 2 54 278.396 4

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) 1.38 4.33 -41.89 3 4 1 53 277.388 4
Hi High (pH 8-9.5) 1.38 3.85 -5.02 2 4 0 52 276.38 4
Lo Low (pH 4.5-6) 1.38 6.43 -101.53 4 4 2 54 278.396 4

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 4.31 -42.05 3 4 1 53 277.388 4
Hi High (pH 8-9.5) 1.38 3.83 -4.66 2 4 0 52 276.38 4
Lo Low (pH 4.5-6) 1.38 6.28 -101.37 4 4 2 54 278.396 4

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) 2.36 5.91 -37.1 2 4 1 42 291.415 5
Hi High (pH 8-9.5) 2.36 4.42 -4.25 1 4 0 38 290.407 5
Lo Low (pH 4.5-6) 2.36 8.17 -97.43 3 4 2 43 292.423 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) 2.36 6.21 -37.1 2 4 1 42 291.415 5
Hi High (pH 8-9.5) 2.36 4.71 -4.69 1 4 0 38 290.407 5
Lo Low (pH 4.5-6) 2.36 8.3 -96.93 3 4 2 43 292.423 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) 2.36 6.21 -37.08 2 4 1 42 291.415 5
Hi High (pH 8-9.5) 2.36 4.71 -4.77 1 4 0 38 290.407 5
Lo Low (pH 4.5-6) 2.36 8.3 -96.96 3 4 2 43 292.423 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) 2.36 6.19 -37.21 2 4 1 42 291.415 5
Hi High (pH 8-9.5) 2.36 4.69 -4.36 1 4 0 38 290.407 5
Lo Low (pH 4.5-6) 2.36 8.16 -96.87 3 4 2 43 292.423 5

Parameters Provided:

ring.id = 530327
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 = 530327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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