UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40860581
40860581
40860583
40860583
40860585
40860585
40860587
40860587

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Popular Name: N-[(1S)-1-cyclohexylethyl]piperazine-1-sulfonamide N-[(1S)-1-cyclohexylethyl]pipera…

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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) 1.39 1.81 -54.56 3 5 1 66 276.426 4 ↓
Mid Mid (pH 6-8) 1.39 0.86 -7.54 2 5 0 61 275.418 4 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]piperazine-1-sulfonamide N-[(1R)-1-cyclohexylethyl]pipera…

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) 1.39 1.99 -54.7 3 5 1 66 276.426 4 ↓
Mid Mid (pH 6-8) 1.39 0.77 -7.74 2 5 0 61 275.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclohexylpropyl]piperazine-1-sulfonamide N-[(1S)-1-cyclohexylpropyl]piper…

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) 1.93 2.77 -53.91 3 5 1 66 290.453 5 ↓
Mid Mid (pH 6-8) 1.93 1.7 -7.39 2 5 0 61 289.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylpropyl]piperazine-1-sulfonamide N-[(1R)-1-cyclohexylpropyl]piper…

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) 1.93 2.81 -53.71 3 5 1 66 290.453 5 ↓
Mid Mid (pH 6-8) 1.93 1.62 -7.71 2 5 0 61 289.445 5 ↓

Parameters Provided:

ring.id = 222080
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 = 222080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222080&filter.purchasability=annotated

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