UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl-[[(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) 2.18 8.51 -33.7 1 3 1 31 254.394 4 ↓
Hi High (pH 8-9.5) 2.18 6.65 -6.11 0 3 0 30 253.386 4 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl-[[(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) 2.18 8.12 -37.95 1 3 1 31 254.394 4 ↓
Hi High (pH 8-9.5) 2.18 5.95 -7.31 0 3 0 30 253.386 4 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl-[[(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) 2.18 8.33 -33.6 1 3 1 31 254.394 4 ↓
Hi High (pH 8-9.5) 2.18 6.39 -7.04 0 3 0 30 253.386 4 ↓

Analogs

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Popular Name: (2R,4S)-4-methyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl-[[(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) 2.18 8.68 -36.69 1 3 1 31 254.394 4 ↓
Hi High (pH 8-9.5) 2.18 6.58 -4.62 0 3 0 30 253.386 4 ↓

Analogs

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

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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) 2.87 9 -36.76 1 3 1 31 268.421 5 ↓
Hi High (pH 8-9.5) 2.87 6.78 -4.92 0 3 0 30 267.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.87 8.76 -40.01 1 3 1 31 268.421 5 ↓
Hi High (pH 8-9.5) 2.87 6.56 -7.79 0 3 0 30 267.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.87 8.79 -38.81 1 3 1 31 268.421 5 ↓
Hi High (pH 8-9.5) 2.87 6.51 -7.02 0 3 0 30 267.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.87 9.32 -37.12 1 3 1 31 268.421 5 ↓
Hi High (pH 8-9.5) 2.87 7.22 -4.49 0 3 0 30 267.413 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl-[[(2S)-tetrah…

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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) 3.43 9.91 -34.08 1 3 1 31 282.448 6 ↓
Hi High (pH 8-9.5) 3.43 8.04 -6.07 0 3 0 30 281.44 6 ↓

Analogs

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Popular Name: (2S,4S)-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl-[[(2S)-tetrah…

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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) 3.43 9.52 -38.6 1 3 1 31 282.448 6 ↓
Hi High (pH 8-9.5) 3.43 7.35 -7.18 0 3 0 30 281.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[[(2S)-tetrah…

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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) 3.43 9.54 -39.11 1 3 1 31 282.448 6 ↓
Hi High (pH 8-9.5) 3.43 7.26 -6.96 0 3 0 30 281.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl-[[(2S)-tetrah…

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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) 3.43 9.94 -34.44 1 3 1 31 282.448 6 ↓
Hi High (pH 8-9.5) 3.43 8 -7.02 0 3 0 30 281.44 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]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) 3.51 9.91 -34.56 1 3 1 31 296.475 5 ↓
Hi High (pH 8-9.5) 3.51 8.04 -5.79 0 3 0 30 295.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]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) 3.51 9.52 -38.95 1 3 1 31 296.475 5 ↓
Hi High (pH 8-9.5) 3.51 7.35 -6.98 0 3 0 30 295.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]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) 3.51 9.55 -39.49 1 3 1 31 296.475 5 ↓
Hi High (pH 8-9.5) 3.51 7.27 -6.88 0 3 0 30 295.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]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) 3.51 10.07 -37.99 1 3 1 31 296.475 5 ↓
Hi High (pH 8-9.5) 3.51 7.98 -4.42 0 3 0 30 295.467 5 ↓

Parameters Provided:

ring.id = 116689
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 = 116689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116689&filter.purchasability=annotated

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