UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 2.22 9.72 -53.69 1 3 1 26 261.389 2 ↓

Analogs

12714914
12714914
12714919
12714919

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

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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) 2.22 9.69 -52.79 1 3 1 26 261.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.00 9.51 -53.11 1 3 1 26 247.362 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.00 9.14 -52.12 1 3 1 26 247.362 2 ↓

Analogs

12714914
12714914
12714919
12714919

Draw Identity 99% 90% 80% 70%

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

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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 10.64 -53.97 1 3 1 26 289.443 2 ↓

Analogs

12714914
12714914
12714919
12714919

Draw Identity 99% 90% 80% 70%

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

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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 10.59 -53.04 1 3 1 26 289.443 2 ↓

Analogs

12714914
12714914
12714919
12714919

Draw Identity 99% 90% 80% 70%

Popular Name: 6,6-dimethyl-1-[[(3R)-1-methyl-3-piperidyl]methyl]-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) 2.88 10.08 -52.41 1 3 1 26 275.416 2 ↓

Analogs

12714914
12714914
12714919
12714919

Draw Identity 99% 90% 80% 70%

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

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 10.44 -53.29 1 3 1 26 275.416 2 ↓

Parameters Provided:

ring.id = 571537
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 = 571537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571537&filter.purchasability=annotated

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