UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-1-[[(2S)-1-methyl-2-piperidyl]methyl]-6,7-dihydro-5H-indol-4-one 2-methyl-1-[[(2S)-1-methyl-2-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) 2.34 9.67 -54.87 1 3 1 26 261.389 2 ↓
Hi High (pH 8-9.5) 2.34 7.36 -10.11 0 3 0 25 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.34 9.66 -53.77 1 3 1 26 261.389 2 ↓
Hi High (pH 8-9.5) 2.34 7.38 -10.11 0 3 0 25 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1-methyl-2-piperidyl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(2R)-1-methyl-2-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) 2.12 9.47 -54.55 1 3 1 26 247.362 2 ↓
Hi High (pH 8-9.5) 2.12 7.17 -9.81 0 3 0 25 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.12 9.08 -53.24 1 3 1 26 247.362 2 ↓
Hi High (pH 8-9.5) 2.12 6.82 -10.03 0 3 0 25 246.354 2 ↓

Analogs

12023028
12023028
12023021
12023021

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[[(2S)-1-methyl-2-piperidyl]methyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[[(2S)-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) 3.23 10.59 -55.17 1 3 1 26 289.443 2 ↓
Hi High (pH 8-9.5) 3.23 8.28 -9.54 0 3 0 25 288.435 2 ↓

Analogs

12023028
12023028
12023021
12023021

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6,6-trimethyl-1-[[(2R)-1-methyl-2-piperidyl]methyl]-5,7-dihydroindol-4-one 2,6,6-trimethyl-1-[[(2R)-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) 3.23 10.59 -53.93 1 3 1 26 289.443 2 ↓
Hi High (pH 8-9.5) 3.23 8.31 -9.54 0 3 0 25 288.435 2 ↓

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

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

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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) 3.01 10.02 -53.56 1 3 1 26 275.416 2 ↓
Hi High (pH 8-9.5) 3.01 7.72 -9.47 0 3 0 25 274.408 2 ↓

Analogs

12023021
12023021
12023028
12023028

Draw Identity 99% 90% 80% 70%

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

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) 3.01 10.39 -55.01 1 3 1 26 275.416 2 ↓
Hi High (pH 8-9.5) 3.01 8.09 -9.28 0 3 0 25 274.408 2 ↓

Parameters Provided:

ring.id = 571546
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 = 571546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571546&filter.purchasability=annotated

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