UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[[(2R)-tetrahydrofuran-2-yl]methyl]piperidine-3-carboxylic (3R)-3-[[(2R)-tetrahydrofuran-2-…

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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) 0.11 4.63 -52.58 2 4 0 66 213.277 3 ↓
Hi High (pH 8-9.5) 0.11 3.43 -48.25 1 4 -1 61 212.269 3 ↓

Analogs

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Popular Name: (3R)-3-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-3-carboxylic (3R)-3-[[(2S)-tetrahydrofuran-2-…

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) 0.11 5.18 -63.67 2 4 0 66 213.277 3 ↓
Hi High (pH 8-9.5) 0.11 3.98 -53.08 1 4 -1 61 212.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2R)-tetrahydrofuran-2-yl]methyl]piperidine-3-carboxylic (3S)-3-[[(2R)-tetrahydrofuran-2-…

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) 0.11 4.7 -42.56 2 4 0 66 213.277 3 ↓
Hi High (pH 8-9.5) 0.11 3.32 -51.35 1 4 -1 61 212.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2S)-tetrahydrofuran-2-yl]methyl]piperidine-3-carboxylic (3S)-3-[[(2S)-tetrahydrofuran-2-…

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) 0.11 4.84 -47.75 2 4 0 66 213.277 3 ↓
Hi High (pH 8-9.5) 0.11 3.53 -51.09 1 4 -1 61 212.269 3 ↓

Parameters Provided:

ring.id = 290760
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 = 290760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=290760&filter.purchasability=annotated

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