UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl-[2-(4-pyridyl)ethyl]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) 1.82 9.18 -47.68 1 3 1 34 261.389 5 ↓
Hi High (pH 8-9.5) 1.82 7.04 -7.26 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[methyl-[2-(4-pyridyl)ethyl]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) 1.82 8.96 -46.48 1 3 1 34 261.389 5 ↓
Hi High (pH 8-9.5) 1.82 6.76 -7.75 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl-[2-(4-pyridyl)ethyl]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) 1.82 8.96 -47.41 1 3 1 34 261.389 5 ↓
Hi High (pH 8-9.5) 1.82 6.87 -7.19 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 1.82 9.18 -47.74 1 3 1 34 261.389 5 ↓
Hi High (pH 8-9.5) 1.82 7.08 -7.21 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl-[2-(4-pyridyl)ethyl]amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl-[2-(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) 2.50 10.01 -41.04 1 3 1 34 275.416 6 ↓
Hi High (pH 8-9.5) 2.50 8.14 -7.03 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 2.50 9.61 -46.76 1 3 1 34 275.416 6 ↓
Hi High (pH 8-9.5) 2.50 7.4 -7.66 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 2.50 9.61 -46.71 1 3 1 34 275.416 6 ↓
Hi High (pH 8-9.5) 2.50 7.48 -7.71 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 2.50 10.01 -41 1 3 1 34 275.416 6 ↓
Hi High (pH 8-9.5) 2.50 8.14 -7.02 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.06 10.57 -48.46 1 3 1 34 289.443 7 ↓
Hi High (pH 8-9.5) 3.06 8.44 -7.2 0 3 0 33 288.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 3.06 10.35 -47.15 1 3 1 34 289.443 7 ↓
Hi High (pH 8-9.5) 3.06 8.16 -7.63 0 3 0 33 288.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl-[2-(4-pyridyl)ethyl]amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl-[2-(4-pyridyl…

Find On: PubMed — Wikipedia — Google

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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) 3.06 10.35 -47.14 1 3 1 34 289.443 7 ↓
Hi High (pH 8-9.5) 3.06 8.16 -7.66 0 3 0 33 288.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.06 10.76 -41.15 1 3 1 34 289.443 7 ↓
Hi High (pH 8-9.5) 3.06 8.89 -7 0 3 0 33 288.435 7 ↓

Parameters Provided:

ring.id = 116475
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 = 116475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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