UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[(2S,6R)-2,6-dimethylpiperazin-1-yl]sulfonylthiolane (3R)-3-[(2S,6R)-2,6-dimethylpipe…

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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) -0.81 -2.08 -17.16 1 6 0 84 296.414 2 ↓
Mid Mid (pH 6-8) -0.81 -0.74 -65.23 2 6 1 88 297.422 2 ↓

Analogs

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Popular Name: (3R)-3-[(2S,6S)-2,6-dimethylpiperazin-1-yl]sulfonylthiolane (3R)-3-[(2S,6S)-2,6-dimethylpipe…

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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) -0.81 -2.29 -18.8 1 6 0 84 296.414 2 ↓
Mid Mid (pH 6-8) -0.81 -0.98 -63.36 2 6 1 88 297.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(2R,6R)-2,6-dimethylpiperazin-1-yl]sulfonylthiolane (3R)-3-[(2R,6R)-2,6-dimethylpipe…

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) -0.81 -2.43 -18.56 1 6 0 84 296.414 2 ↓
Mid Mid (pH 6-8) -0.81 -1.08 -63.17 2 6 1 88 297.422 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(2-methylallyl)piperazin-1-yl]sulfonylthiolane (3R)-3-[4-(2-methylallyl)piperaz…

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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) 0.32 -0.51 -18.14 0 6 0 75 322.452 4 ↓
Lo Low (pH 4.5-6) 0.32 1.69 -64.81 1 6 1 76 323.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(2-methylallyl)piperazin-1-yl]sulfonylthiolane (3S)-3-[4-(2-methylallyl)piperaz…

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) 0.32 -0.37 -19.95 0 6 0 75 322.452 4 ↓
Lo Low (pH 4.5-6) 0.32 1.86 -60.52 1 6 1 76 323.46 4 ↓

Parameters Provided:

ring.id = 166311
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 = 166311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=166311&filter.purchasability=annotated

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