UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 4.07 10.55 -10.49 0 2 0 22 259.393 2 ↓

Analogs

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

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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) 4.07 10.69 -10.68 0 2 0 22 259.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.84 10.39 -10.4 0 2 0 22 245.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.84 10.38 -10.27 0 2 0 22 245.366 2 ↓

Analogs

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

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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) 4.35 11.33 -10.18 0 2 0 22 259.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.35 11.31 -10.18 0 2 0 22 259.393 3 ↓

Analogs

43860579
43860579
2190703
2190703
13108541
13108541

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cyclohexylmethyl)-2-methyl-6,7-dihydro-5H-indol-4-one 1-(cyclohexylmethyl)-2-methyl-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) 3.70 9.9 -11.15 0 2 0 22 245.366 2 ↓

Analogs

1719179
1719179

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Popular Name: 1-(cyclohexylmethyl)-6,7-dihydro-5H-indol-4-one 1-(cyclohexylmethyl)-6,7-dihydro…

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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) 3.48 9.33 -10.72 0 2 0 22 231.339 2 ↓

Analogs

1719179
1719179

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Popular Name: 1-[[(1S,2R)-2-methylcyclohexyl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(1S,2R)-2-methylcyclohexyl]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) 3.72 9.93 -10.45 0 2 0 22 245.366 2 ↓

Analogs

1719179
1719179

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,2S)-2-methylcyclohexyl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(1S,2S)-2-methylcyclohexyl]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) 3.72 10.15 -10.32 0 2 0 22 245.366 2 ↓

Analogs

1719179
1719179

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,2R)-2-methylcyclohexyl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(1R,2R)-2-methylcyclohexyl]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) 3.72 9.8 -10.49 0 2 0 22 245.366 2 ↓

Analogs

1719179
1719179

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,2S)-2-methylcyclohexyl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(1R,2S)-2-methylcyclohexyl]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) 3.72 9.6 -10.54 0 2 0 22 245.366 2 ↓

Parameters Provided:

ring.id = 221925
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 = 221925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221925&filter.purchasability=annotated

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