UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43285081
43285081
43285084
43285084
43285086
43285086
43285089
43285089
43285302
43285302

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-(3-pyridyl)spiro[BLAH-BLAH,1'-cyclohexane]yl] [hydroxy-trimethyl-oxo-(3-pyridy…

Find On: PubMed — Wikipedia — Google

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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) 5.39 11.73 -55.63 4 10 1 145 637.794 6 ↓
Mid Mid (pH 6-8) 5.39 11.44 -9.64 3 10 0 143 636.786 6 ↓
Lo Low (pH 4.5-6) 5.39 12.2 -103.76 5 10 2 146 638.802 6 ↓

Analogs

43285081
43285081
43285084
43285084
43285086
43285086
43285089
43285089
43285302
43285302

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-(3-pyridyl)spiro[BLAH-BLAH,1'-cyclohexane]yl] [hydroxy-trimethyl-oxo-(3-pyridy…

Find On: PubMed — Wikipedia — Google

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) 5.39 11.7 -55.43 4 10 1 145 637.794 6 ↓
Mid Mid (pH 6-8) 5.39 11.37 -10.73 3 10 0 143 636.786 6 ↓
Lo Low (pH 4.5-6) 5.39 12.17 -106.64 5 10 2 146 638.802 6 ↓

Analogs

43285081
43285081
43285084
43285084
43285086
43285086
43285089
43285089
43285302
43285302

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-(3-pyridyl)spiro[BLAH-BLAH,1'-cyclohexane]yl] [hydroxy-trimethyl-oxo-(3-pyridy…

Find On: PubMed — Wikipedia — Google

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) 5.39 11.5 -57.11 4 10 1 145 637.794 6 ↓
Mid Mid (pH 6-8) 5.39 11.19 -10.74 3 10 0 143 636.786 6 ↓
Lo Low (pH 4.5-6) 5.39 11.97 -105.11 5 10 2 146 638.802 6 ↓

Analogs

43285081
43285081
43285084
43285084
43285086
43285086
43285089
43285089
43285302
43285302

Draw Identity 99% 90% 80% 70%

Popular Name: [hydroxy-trimethyl-oxo-(3-pyridyl)spiro[BLAH-BLAH,1'-cyclohexane]yl] [hydroxy-trimethyl-oxo-(3-pyridy…

Find On: PubMed — Wikipedia — Google

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) 5.39 11.5 -57.09 4 10 1 145 637.794 6 ↓
Mid Mid (pH 6-8) 5.39 11.16 -11.9 3 10 0 143 636.786 6 ↓
Lo Low (pH 4.5-6) 5.39 11.98 -108.78 5 10 2 146 638.802 6 ↓

Parameters Provided:

ring.id = 89097
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 = 89097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89097&filter.purchasability=annotated

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