UCSF
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Analogs

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Popular Name: (1S,2R)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclopentanecarbonitrile (1S,2R)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 0.78 3.75 -43.04 2 4 1 59 211.285 3 ↓
Mid Mid (pH 6-8) 0.78 2.79 -9.08 1 4 0 54 210.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclopentanecarbonitrile (1R,2R)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 0.78 3.63 -47.25 2 4 1 59 211.285 3 ↓
Mid Mid (pH 6-8) 0.78 2.45 -8.44 1 4 0 54 210.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclopentanecarbonitrile (1S,2S)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 0.78 3.62 -46.49 2 4 1 59 211.285 3 ↓
Mid Mid (pH 6-8) 0.78 2.37 -6.65 1 4 0 54 210.277 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclopentanecarbonitrile (1R,2S)-2-[[(2R)-1,4-dioxan-2-yl…

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) 0.78 3.75 -46.17 2 4 1 59 211.285 3 ↓
Mid Mid (pH 6-8) 0.78 2.6 -10.32 1 4 0 54 210.277 3 ↓

Parameters Provided:

ring.id = 156208
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 = 156208 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=156208&filter.purchasability=annotated

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