UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9408682
9408682

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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) 3.17 5.3 -58.64 0 10 -1 126 493.569 6
Lo Low (pH 4.5-6) 2.71 7.53 -24.33 1 10 0 123 494.577 6
Lo Low (pH 4.5-6) 2.71 7.04 -38.11 1 10 0 123 494.577 6

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) 3.75 5.04 -57.89 0 10 -1 126 551.502 7
Lo Low (pH 4.5-6) 3.29 7.28 -24.51 1 10 0 123 552.51 7
Lo Low (pH 4.5-6) 3.29 6.79 -39.8 1 10 0 123 552.51 7

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) 3.00 6.02 -58.19 0 11 -1 143 525.542 7
Lo Low (pH 4.5-6) 2.54 8.25 -27.12 1 11 0 140 526.55 7
Lo Low (pH 4.5-6) 2.54 7.76 -43.31 1 11 0 140 526.55 7

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) 3.66 7.04 -60.12 0 11 -1 143 535.606 7
Lo Low (pH 4.5-6) 3.20 9.28 -27.14 1 11 0 140 536.614 7
Lo Low (pH 4.5-6) 3.20 8.79 -42.33 1 11 0 140 536.614 7

Parameters Provided:

ring.id = 255659
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 = 255659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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