UCSF
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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[4-(2-pyridyl)piperazin-1-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[4-(2-pyridy…

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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) 1.99 8.27 -31.92 1 4 1 38 288.415 3 ↓
Hi High (pH 8-9.5) 1.99 7.95 -8.4 0 4 0 36 287.407 3 ↓
Mid Mid (pH 6-8) 1.99 9.92 -43.16 1 4 1 38 288.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[4-(2-pyridyl)piperazin-1-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[4-(2-pyridy…

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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) 1.99 8.03 -31.2 1 4 1 38 288.415 3 ↓
Hi High (pH 8-9.5) 1.99 7.66 -9.43 0 4 0 36 287.407 3 ↓
Mid Mid (pH 6-8) 1.99 10.03 -95.78 2 4 2 39 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[4-(2-pyridyl)piperazin-1-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[4-(2-pyridy…

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) 1.99 8.43 -29.83 1 4 1 38 288.415 3 ↓
Hi High (pH 8-9.5) 1.99 8.11 -8.33 0 4 0 36 287.407 3 ↓
Mid Mid (pH 6-8) 1.99 10.19 -89.09 2 4 2 39 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[4-(2-pyridyl)piperazin-1-yl]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[4-(2-pyridy…

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) 1.99 8.27 -32.16 1 4 1 38 288.415 3 ↓
Hi High (pH 8-9.5) 1.99 7.91 -8.29 0 4 0 36 287.407 3 ↓
Mid Mid (pH 6-8) 1.99 9.9 -43.49 1 4 1 38 288.415 3 ↓

Parameters Provided:

ring.id = 115558
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 = 115558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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