UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methyl-cyclohexanone (2S,4R)-2-(3,4-dihydro-1H-isoqui…

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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) 2.69 10.69 -35.8 1 2 1 22 258.385 2 ↓
Mid Mid (pH 6-8) 2.69 8.88 -6.43 0 2 0 20 257.377 2 ↓

Analogs

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Popular Name: (2S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methyl-cyclohexanone (2S,4S)-2-(3,4-dihydro-1H-isoqui…

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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) 2.69 10.28 -42.53 1 2 1 22 258.385 2 ↓
Mid Mid (pH 6-8) 2.69 8.16 -7.77 0 2 0 20 257.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methyl-cyclohexanone (2R,4R)-2-(3,4-dihydro-1H-isoqui…

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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) 2.69 10.3 -39.36 1 2 1 22 258.385 2 ↓
Mid Mid (pH 6-8) 2.69 8.27 -5.06 0 2 0 20 257.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-methyl-cyclohexanone (2R,4S)-2-(3,4-dihydro-1H-isoqui…

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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) 2.69 10.51 -39.72 1 2 1 22 258.385 2 ↓
Mid Mid (pH 6-8) 2.69 8.48 -5.1 0 2 0 20 257.377 2 ↓

Analogs

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Popular Name: (2S,4R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-cyclohexanone (2S,4R)-2-(3,4-dihydro-1H-isoqui…

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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) 3.38 11.33 -36.19 1 2 1 22 272.412 3 ↓
Mid Mid (pH 6-8) 3.38 9.52 -6.31 0 2 0 20 271.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-cyclohexanone (2S,4S)-2-(3,4-dihydro-1H-isoqui…

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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) 3.38 10.92 -42.92 1 2 1 22 272.412 3 ↓
Mid Mid (pH 6-8) 3.38 8.8 -7.63 0 2 0 20 271.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-cyclohexanone (2R,4R)-2-(3,4-dihydro-1H-isoqui…

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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) 3.38 10.97 -42.23 1 2 1 22 272.412 3 ↓
Mid Mid (pH 6-8) 3.38 8.85 -7.2 0 2 0 20 271.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-cyclohexanone (2R,4S)-2-(3,4-dihydro-1H-isoqui…

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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) 3.38 11.15 -40.18 1 2 1 22 272.412 3 ↓
Mid Mid (pH 6-8) 3.38 9.12 -5.11 0 2 0 20 271.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-propyl-cyclohexanone (2S,4R)-2-(3,4-dihydro-1H-isoqui…

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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) 3.94 12.08 -36.42 1 2 1 22 286.439 4 ↓
Mid Mid (pH 6-8) 3.94 10.27 -6.37 0 2 0 20 285.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-propyl-cyclohexanone (2S,4S)-2-(3,4-dihydro-1H-isoqui…

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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) 3.94 11.68 -43.26 1 2 1 22 286.439 4 ↓
Mid Mid (pH 6-8) 3.94 9.55 -7.67 0 2 0 20 285.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-propyl-cyclohexanone (2R,4R)-2-(3,4-dihydro-1H-isoqui…

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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) 3.94 11.73 -42.69 1 2 1 22 286.439 4 ↓
Mid Mid (pH 6-8) 3.94 9.61 -7.24 0 2 0 20 285.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-propyl-cyclohexanone (2R,4S)-2-(3,4-dihydro-1H-isoqui…

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) 3.94 11.9 -40.41 1 2 1 22 286.439 4 ↓
Mid Mid (pH 6-8) 3.94 9.87 -5.07 0 2 0 20 285.431 4 ↓

Parameters Provided:

ring.id = 115613
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 = 115613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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