UCSF
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Analogs

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Popular Name: (2S,4R)-2-(isoindolin-2-ylmethyl)-4-methyl-cyclohexanone (2S,4R)-2-(isoindolin-2-ylmethyl…

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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) 2.29 9.77 -39.9 1 2 1 22 244.358 2 ↓
Mid Mid (pH 6-8) 2.29 7.43 -5.35 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2S,4S)-2-(isoindolin-2-ylmethyl)-4-methyl-cyclohexanone (2S,4S)-2-(isoindolin-2-ylmethyl…

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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) 2.29 9.25 -40.47 1 2 1 22 244.358 2 ↓
Mid Mid (pH 6-8) 2.29 6.7 -7.29 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2R,4R)-2-(isoindolin-2-ylmethyl)-4-methyl-cyclohexanone (2R,4R)-2-(isoindolin-2-ylmethyl…

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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) 2.29 9.74 -34.47 1 2 1 22 244.358 2 ↓
Mid Mid (pH 6-8) 2.29 7.65 -6.75 0 2 0 20 243.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(isoindolin-2-ylmethyl)-4-methyl-cyclohexanone (2R,4S)-2-(isoindolin-2-ylmethyl…

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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) 2.29 9.95 -34.89 1 2 1 22 244.358 2 ↓
Mid Mid (pH 6-8) 2.29 7.86 -6.81 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2S,4R)-4-ethyl-2-(isoindolin-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) 2.97 10.41 -40.32 1 2 1 22 258.385 3 ↓
Mid Mid (pH 6-8) 2.97 8.07 -5.27 0 2 0 20 257.377 3 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2S,4S)-4-ethyl-2-(isoindolin-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) 2.97 9.89 -40.8 1 2 1 22 258.385 3 ↓
Mid Mid (pH 6-8) 2.97 7.34 -7.2 0 2 0 20 257.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2R,4R)-4-ethyl-2-(isoindolin-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) 2.97 10.2 -41.5 1 2 1 22 258.385 3 ↓
Mid Mid (pH 6-8) 2.97 7.78 -7.63 0 2 0 20 257.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2R,4S)-4-ethyl-2-(isoindolin-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) 2.97 10.59 -35.26 1 2 1 22 258.385 3 ↓
Mid Mid (pH 6-8) 2.97 8.5 -6.72 0 2 0 20 257.377 3 ↓

Analogs

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Popular Name: (2S,4R)-2-(isoindolin-2-ylmethyl)-4-propyl-cyclohexanone (2S,4R)-2-(isoindolin-2-ylmethyl…

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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) 3.53 11.16 -40.58 1 2 1 22 272.412 4 ↓
Mid Mid (pH 6-8) 3.53 8.82 -5.32 0 2 0 20 271.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(isoindolin-2-ylmethyl)-4-propyl-cyclohexanone (2S,4S)-2-(isoindolin-2-ylmethyl…

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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) 3.53 10.65 -41.2 1 2 1 22 272.412 4 ↓
Mid Mid (pH 6-8) 3.53 8.1 -7.27 0 2 0 20 271.404 4 ↓

Analogs

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Popular Name: (2R,4R)-2-(isoindolin-2-ylmethyl)-4-propyl-cyclohexanone (2R,4R)-2-(isoindolin-2-ylmethyl…

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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) 3.53 10.96 -41.94 1 2 1 22 272.412 4 ↓
Mid Mid (pH 6-8) 3.53 8.53 -7.61 0 2 0 20 271.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(isoindolin-2-ylmethyl)-4-propyl-cyclohexanone (2R,4S)-2-(isoindolin-2-ylmethyl…

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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) 3.53 11.35 -35.47 1 2 1 22 272.412 4 ↓
Mid Mid (pH 6-8) 3.53 9.25 -6.71 0 2 0 20 271.404 4 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2S,4R)-4-tert-butyl-2-(isoindol…

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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) 3.61 11.28 -33.23 1 2 1 22 286.439 3 ↓
Mid Mid (pH 6-8) 3.61 9.2 -5.7 0 2 0 20 285.431 3 ↓

Analogs

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Popular Name: (2S,4S)-4-tert-butyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2S,4S)-4-tert-butyl-2-(isoindol…

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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) 3.61 10.66 -41.57 1 2 1 22 286.439 3 ↓
Mid Mid (pH 6-8) 3.61 8.11 -7.06 0 2 0 20 285.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2R,4R)-4-tert-butyl-2-(isoindol…

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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) 3.61 10.97 -42.22 1 2 1 22 286.439 3 ↓
Mid Mid (pH 6-8) 3.61 8.54 -7.46 0 2 0 20 285.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-(isoindolin-2-ylmethyl)cyclohexanone (2R,4S)-4-tert-butyl-2-(isoindol…

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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) 3.61 11.35 -35.94 1 2 1 22 286.439 3 ↓
Mid Mid (pH 6-8) 3.61 9.25 -6.56 0 2 0 20 285.431 3 ↓

Parameters Provided:

ring.id = 116561
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 = 116561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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