UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12455790
12455790
12456336
12456336

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Popular Name: 2-methyl-1-[2-(1-piperidyl)ethyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[2-(1-piperidyl)ethyl…

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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) 2.35 10.18 -54.7 1 3 1 26 261.389 3 ↓
Hi High (pH 8-9.5) 2.35 7.96 -10.31 0 3 0 25 260.381 3 ↓

Analogs

1719179
1719179

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Popular Name: 1-[2-(1-piperidyl)ethyl]-6,7-dihydro-5H-indol-4-one 1-[2-(1-piperidyl)ethyl]-6,7-dih…

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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) 2.13 9.66 -54.51 1 3 1 26 247.362 3 ↓
Hi High (pH 8-9.5) 2.13 7.45 -10.09 0 3 0 25 246.354 3 ↓

Analogs

12456336
12456336
12455790
12455790

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[2-(1-piperidyl)ethyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[2-(1-piperidy…

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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) 3.24 11.1 -55.11 1 3 1 26 289.443 3 ↓
Hi High (pH 8-9.5) 3.24 8.88 -9.74 0 3 0 25 288.435 3 ↓

Analogs

1719180
1719180

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[2-(1-piperidyl)ethyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[2-(1-piperidyl)e…

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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) 3.02 10.58 -54.91 1 3 1 26 275.416 3 ↓
Hi High (pH 8-9.5) 3.02 8.37 -9.53 0 3 0 25 274.408 3 ↓

Parameters Provided:

ring.id = 571532
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 = 571532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571532&filter.purchasability=annotated

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