UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4271754
4271754

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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) 2.38 8.54 -28.82 0 7 0 79 340.293 3
Lo Low (pH 4.5-6) 2.38 8.94 -61.58 1 7 1 80 341.301 3

Analogs

4271762
4271762

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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) 3.16 9.48 -26.58 0 7 0 79 332.367 3
Lo Low (pH 4.5-6) 3.16 9.87 -56.49 1 7 1 80 333.375 3

Analogs

4271755
4271755

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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) 3.17 9.27 -24.6 0 7 0 79 352.785 3
Lo Low (pH 4.5-6) 3.17 9.67 -54.7 1 7 1 80 353.793 3

Analogs

4271761
4271761
5057423
5057423

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) 1.77 7.36 -28.58 0 9 0 97 364.365 5
Lo Low (pH 4.5-6) 1.77 7.76 -59.73 1 9 1 98 365.373 5

Parameters Provided:

ring.id = 100018
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 = 100018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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