UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S,6R)-2,6-dimethyl-1-piperidyl]methylBLAHthione [(2S,6R)-2,6-dimethyl-1-piperidy…

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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) 3.72 10.54 -35.33 2 4 1 23 341.57 2 ↓
Hi High (pH 8-9.5) 3.72 8.49 -7.51 1 4 0 22 340.562 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethyl-1-piperidyl]methylBLAHthione [(2S,6R)-2,6-dimethyl-1-piperidy…

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) 3.72 10.58 -32.24 2 4 1 23 341.57 2 ↓
Hi High (pH 8-9.5) 3.72 8.48 -5.96 1 4 0 22 340.562 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethyl-1-piperidyl]methylBLAHthione [(2S,6R)-2,6-dimethyl-1-piperidy…

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) 3.72 10.33 -35.02 2 4 1 23 341.57 2 ↓
Hi High (pH 8-9.5) 3.72 8.27 -6.77 1 4 0 22 340.562 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethyl-1-piperidyl]methylBLAHthione [(2S,6R)-2,6-dimethyl-1-piperidy…

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) 3.72 10.86 -32.15 2 4 1 23 341.57 2 ↓
Hi High (pH 8-9.5) 3.72 8.83 -5.99 1 4 0 22 340.562 2 ↓

Analogs

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Popular Name: 3-(3,4-dimethylphenyl)-1,3,4-triazaspiro[4.6]undecane-2-thione 3-(3,4-dimethylphenyl)-1,3,4-tri…

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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) 5.15 9.02 -10.54 2 3 0 27 289.448 1 ↓

Analogs

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Popular Name: (5R)-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(2H-indol-3-yl)-4-[[(2S)-tetrahydrofuran-2-yl]me (5R)-2-[[4-(2-ethoxyphenyl)piper…

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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) 4.28 12.05 -36.18 2 8 1 57 521.711 8 ↓
Lo Low (pH 4.5-6) 4.28 14.48 -92.01 3 8 2 59 522.719 8 ↓

Parameters Provided:

ring.id = 198987
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 = 198987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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