UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[(3R)-1-methyl-3-piperidyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[(3R)-1-methyl-3-pipe…

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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) 1.83 8.9 -53.59 1 3 1 26 247.362 1 ↓
Hi High (pH 8-9.5) 1.83 6.52 -9.88 0 3 0 25 246.354 1 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[(3S)-1-methyl-3-piperidyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[(3S)-1-methyl-3-pipe…

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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) 1.83 8.9 -54.54 1 3 1 26 247.362 1 ↓
Hi High (pH 8-9.5) 1.83 6.51 -9.76 0 3 0 25 246.354 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-methyl-3-piperidyl]-6,7-dihydro-5H-indol-4-one 1-[(3S)-1-methyl-3-piperidyl]-6,…

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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) 1.61 8.68 -52.03 1 3 1 26 233.335 1 ↓
Hi High (pH 8-9.5) 1.61 6.3 -9.57 0 3 0 25 232.327 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-methyl-3-piperidyl]-6,7-dihydro-5H-indol-4-one 1-[(3R)-1-methyl-3-piperidyl]-6,…

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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) 1.61 8.69 -52.33 1 3 1 26 233.335 1 ↓
Hi High (pH 8-9.5) 1.61 6.31 -9.53 0 3 0 25 232.327 1 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[(3R)-1-methyl-3-piperidyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[(3R)-1-methyl…

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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) 2.72 9.83 -53.99 1 3 1 26 275.416 1 ↓
Hi High (pH 8-9.5) 2.72 7.44 -9.33 0 3 0 25 274.408 1 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[(3S)-1-methyl-3-piperidyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[(3S)-1-methyl…

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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) 2.72 9.82 -54.9 1 3 1 26 275.416 1 ↓
Hi High (pH 8-9.5) 2.72 7.44 -9.2 0 3 0 25 274.408 1 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[(3R)-1-methyl-3-piperidyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[(3R)-1-methyl-3-…

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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) 2.50 9.62 -52.49 1 3 1 26 261.389 1 ↓
Hi High (pH 8-9.5) 2.50 7.23 -9.03 0 3 0 25 260.381 1 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[(3S)-1-methyl-3-piperidyl]-5,7-dihydroindol-4-one 6,6-dimethyl-1-[(3S)-1-methyl-3-…

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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) 2.50 9.62 -52.16 1 3 1 26 261.389 1 ↓
Hi High (pH 8-9.5) 2.50 7.23 -9.01 0 3 0 25 260.381 1 ↓

Analogs

12456336
12456336
12455790
12455790

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-ethyl-3-piperidyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[(3S)-1-ethyl-3-piperidyl]-2-m…

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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) 2.21 9.55 -53.2 1 3 1 26 261.389 2 ↓
Hi High (pH 8-9.5) 2.21 7.32 -9.6 0 3 0 25 260.381 2 ↓

Analogs

12456336
12456336
12455790
12455790

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-ethyl-3-piperidyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[(3R)-1-ethyl-3-piperidyl]-2-m…

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) 2.21 9.55 -52.17 1 3 1 26 261.389 2 ↓
Hi High (pH 8-9.5) 2.21 7.32 -9.69 0 3 0 25 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-ethyl-3-piperidyl]-6,7-dihydro-5H-indol-4-one 1-[(3S)-1-ethyl-3-piperidyl]-6,7…

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) 1.99 9.34 -50.57 1 3 1 26 247.362 2 ↓
Hi High (pH 8-9.5) 1.99 7.11 -9.44 0 3 0 25 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-ethyl-3-piperidyl]-6,7-dihydro-5H-indol-4-one 1-[(3R)-1-ethyl-3-piperidyl]-6,7…

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) 1.99 9.35 -50.96 1 3 1 26 247.362 2 ↓
Hi High (pH 8-9.5) 1.99 7.11 -9.36 0 3 0 25 246.354 2 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-ethyl-3-piperidyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[(3S)-1-ethyl-3-piperidyl]-2,6…

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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) 3.10 10.47 -53.52 1 3 1 26 289.443 2 ↓
Hi High (pH 8-9.5) 3.10 8.24 -9.07 0 3 0 25 288.435 2 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-ethyl-3-piperidyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[(3R)-1-ethyl-3-piperidyl]-2,6…

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) 3.10 10.48 -52.54 1 3 1 26 289.443 2 ↓
Hi High (pH 8-9.5) 3.10 8.25 -9.14 0 3 0 25 288.435 2 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-ethyl-3-piperidyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[(3S)-1-ethyl-3-piperidyl]-6,6…

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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) 2.88 10.27 -50.73 1 3 1 26 275.416 2 ↓
Hi High (pH 8-9.5) 2.88 8.04 -8.81 0 3 0 25 274.408 2 ↓

Analogs

12455790
12455790
12456336
12456336

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-ethyl-3-piperidyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[(3R)-1-ethyl-3-piperidyl]-6,6…

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) 2.88 10.28 -51.09 1 3 1 26 275.416 2 ↓
Hi High (pH 8-9.5) 2.88 8.04 -8.79 0 3 0 25 274.408 2 ↓

Parameters Provided:

ring.id = 571491
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 = 571491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571491&filter.purchasability=annotated

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