UCSF
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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[(3R…

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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) 1.95 8.72 -41.67 1 2 1 22 242.408 3 ↓
Hi High (pH 8-9.5) 1.95 6.45 -5.44 0 2 0 20 241.4 3 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-[(3R…

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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) 1.95 8.31 -42.9 1 2 1 22 242.408 3 ↓
Hi High (pH 8-9.5) 1.95 6.22 -5.97 0 2 0 20 241.4 3 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[(3R…

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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) 1.95 8.7 -38.09 1 2 1 22 242.408 3 ↓
Hi High (pH 8-9.5) 1.95 6.89 -6.35 0 2 0 20 241.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-[(3R…

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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) 1.95 8.92 -38.49 1 2 1 22 242.408 3 ↓
Hi High (pH 8-9.5) 1.95 7.1 -6.39 0 2 0 20 241.4 3 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.63 9.36 -42.1 1 2 1 22 256.435 4 ↓
Hi High (pH 8-9.5) 2.63 7.08 -5.41 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.63 9.14 -43 1 2 1 22 256.435 4 ↓
Hi High (pH 8-9.5) 2.63 6.98 -7.02 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.63 8.93 -42.35 1 2 1 22 256.435 4 ↓
Hi High (pH 8-9.5) 2.63 6.84 -6.95 0 2 0 20 255.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl-[(3R)…

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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) 2.63 9.56 -38.8 1 2 1 22 256.435 4 ↓
Hi High (pH 8-9.5) 2.63 7.74 -6.34 0 2 0 20 255.427 4 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[(3R)-tetrahy…

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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) 3.19 10.12 -42.4 1 2 1 22 270.462 5 ↓
Hi High (pH 8-9.5) 3.19 7.84 -5.35 0 2 0 20 269.454 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[(3R)-tetrahy…

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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) 3.19 9.9 -43.39 1 2 1 22 270.462 5 ↓
Hi High (pH 8-9.5) 3.19 7.74 -7.1 0 2 0 20 269.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[(3R)-tetrahy…

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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) 3.19 9.69 -42.74 1 2 1 22 270.462 5 ↓
Hi High (pH 8-9.5) 3.19 7.59 -6.99 0 2 0 20 269.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[(3R)-tetrahy…

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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) 3.19 10.31 -39 1 2 1 22 270.462 5 ↓
Hi High (pH 8-9.5) 3.19 8.49 -6.36 0 2 0 20 269.454 5 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl-…

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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) 3.27 10.31 -39.86 1 2 1 22 284.489 4 ↓
Hi High (pH 8-9.5) 3.27 8.5 -6.61 0 2 0 20 283.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[methyl-…

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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) 3.27 9.71 -44.05 1 2 1 22 284.489 4 ↓
Hi High (pH 8-9.5) 3.27 7.62 -5.84 0 2 0 20 283.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl-…

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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) 3.27 9.9 -44.88 1 2 1 22 284.489 4 ↓
Hi High (pH 8-9.5) 3.27 7.78 -7.74 0 2 0 20 283.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[methyl-…

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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) 3.27 10.31 -39.57 1 2 1 22 284.489 4 ↓
Hi High (pH 8-9.5) 3.27 8.49 -6.21 0 2 0 20 283.481 4 ↓

Parameters Provided:

ring.id = 115979
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 = 115979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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