UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-(azepan-1-ylmethyl)-4-methyl-cyclohexanone (2S,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 2.71 8.95 -36.12 1 2 1 22 224.368 2 ↓

Analogs

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Popular Name: (2S,4S)-2-(azepan-1-ylmethyl)-4-methyl-cyclohexanone (2S,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 2.71 8.73 -37.36 1 2 1 22 224.368 2 ↓

Analogs

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Popular Name: (2R,4R)-2-(azepan-1-ylmethyl)-4-methyl-cyclohexanone (2R,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 2.71 8.9 -31.06 1 2 1 22 224.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(azepan-1-ylmethyl)-4-methyl-cyclohexanone (2R,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 2.71 9.12 -31.49 1 2 1 22 224.368 2 ↓

Analogs

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Popular Name: (2S,4R)-2-(azepan-1-ylmethyl)-4-ethyl-cyclohexanone (2S,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 3.40 9.78 -31.76 1 2 1 22 238.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(azepan-1-ylmethyl)-4-ethyl-cyclohexanone (2S,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 3.40 9.37 -37.68 1 2 1 22 238.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(azepan-1-ylmethyl)-4-ethyl-cyclohexanone (2R,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 3.40 9.39 -37.33 1 2 1 22 238.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(azepan-1-ylmethyl)-4-ethyl-cyclohexanone (2R,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 3.40 9.76 -31.85 1 2 1 22 238.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-(azepan-1-ylmethyl)-4-propyl-cyclohexanone (2S,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 3.96 10.53 -31.98 1 2 1 22 252.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(azepan-1-ylmethyl)-4-propyl-cyclohexanone (2S,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 3.96 10.13 -38.03 1 2 1 22 252.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(azepan-1-ylmethyl)-4-propyl-cyclohexanone (2R,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 3.96 10.14 -37.71 1 2 1 22 252.422 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(azepan-1-ylmethyl)-4-propyl-cyclohexanone (2R,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 3.96 10.51 -32.01 1 2 1 22 252.422 4 ↓

Analogs

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Popular Name: (2S,4R)-2-(azepan-1-ylmethyl)-4-tert-butyl-cyclohexanone (2S,4R)-2-(azepan-1-ylmethyl)-4-…

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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) 4.04 10.34 -37.44 1 2 1 22 266.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(azepan-1-ylmethyl)-4-tert-butyl-cyclohexanone (2S,4S)-2-(azepan-1-ylmethyl)-4-…

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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) 4.04 10.14 -38.36 1 2 1 22 266.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(azepan-1-ylmethyl)-4-tert-butyl-cyclohexanone (2R,4R)-2-(azepan-1-ylmethyl)-4-…

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) 4.04 10.15 -38.09 1 2 1 22 266.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(azepan-1-ylmethyl)-4-tert-butyl-cyclohexanone (2R,4S)-2-(azepan-1-ylmethyl)-4-…

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) 4.04 10.51 -32.51 1 2 1 22 266.449 3 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-2-methylazepan-1-yl]methyl]cyclohexanone (2S)-2-[[(2R)-2-methylazepan-1-y…

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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) 3.04 8.66 -32.91 1 2 1 22 224.368 2 ↓
Hi High (pH 8-9.5) 3.04 6.83 -3.84 0 2 0 20 223.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(2S)-2-methylazepan-1-yl]methyl]cyclohexanone (2S)-2-[[(2S)-2-methylazepan-1-y…

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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) 3.04 8.84 -30.21 1 2 1 22 224.368 2 ↓
Hi High (pH 8-9.5) 3.04 7.26 -4.7 0 2 0 20 223.36 2 ↓

Parameters Provided:

ring.id = 115322
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 = 115322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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