UCSF
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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[(2S)-2-meth…

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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 10.41 -6.55 0 2 0 20 271.404 2 ↓
Lo Low (pH 4.5-6) 3.84 10.32 -32.18 1 2 1 22 272.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[(2S)-2-meth…

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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 9.85 -7.99 0 2 0 20 271.404 2 ↓
Lo Low (pH 4.5-6) 3.84 9.78 -35.84 1 2 1 22 272.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[(2S)-2-meth…

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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 10.01 -6.61 0 2 0 20 271.404 2 ↓
Lo Low (pH 4.5-6) 3.84 10.25 -27.88 1 2 1 22 272.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[(2S)-2-meth…

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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 10.23 -6.54 0 2 0 20 271.404 2 ↓
Lo Low (pH 4.5-6) 3.84 10.47 -28.03 1 2 1 22 272.412 2 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]cyclohexanone (2S,4R)-4-methyl-2-[(6-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) 3.93 10.59 -4.56 0 2 0 20 271.404 2 ↓
Lo Low (pH 4.5-6) 3.93 10.95 -31.74 1 2 1 22 272.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]cyclohexanone (2R,4R)-4-methyl-2-[(6-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) 3.93 10.51 -4.29 0 2 0 20 271.404 2 ↓
Lo Low (pH 4.5-6) 3.93 11.01 -28.66 1 2 1 22 272.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.51 9.93 -4.5 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.51 10.29 -31.68 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.51 9.69 -8.07 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.51 10.17 -32.75 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.51 9.85 -4.17 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.51 10.05 -31.13 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.51 10.07 -4.15 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.51 10.27 -31.68 1 2 1 22 258.385 2 ↓

Analogs

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

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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) 4.20 10.57 -4.48 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.20 11.2 -29.54 1 2 1 22 272.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.20 10.33 -7.96 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.20 10.79 -33.01 1 2 1 22 272.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.20 10.43 -7.81 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.20 10.69 -32.66 1 2 1 22 272.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.20 10.71 -4.15 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.20 11.19 -29.54 1 2 1 22 272.412 3 ↓

Parameters Provided:

ring.id = 115527
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 = 115527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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