UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-1-(3,6-dimethylisoxazolo[4,…

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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) 2.24 6.17 -18 1 7 0 84 385.493 5 ↓

Analogs

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Popular Name: (3S)-1-(3,6-dimethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-1-(3,6-dimethylisoxazolo[4,…

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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) 2.24 6.17 -18.05 1 7 0 84 385.493 5 ↓

Analogs

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Popular Name: (3R)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxam (3R)-1-(3-ethyl-6-methyl-isoxazo…

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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) 2.81 6.56 -17.82 1 7 0 84 399.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-ethyl-6-methyl-isoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxam (3S)-1-(3-ethyl-6-methyl-isoxazo…

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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) 2.81 6.59 -17.97 1 7 0 84 399.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-ethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxamide (3R)-1-(3-ethylisoxazolo[4,5-e]p…

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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) 2.72 6.71 -17.92 1 7 0 84 385.493 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-ethylisoxazolo[4,5-e]pyrimidin-4-yl)-N-[2-(2-thienyl)ethyl]piperidine-3-carboxamide (3S)-1-(3-ethylisoxazolo[4,5-e]p…

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) 2.72 6.64 -17.48 1 7 0 84 385.493 6 ↓

Parameters Provided:

ring.id = 87783
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 = 87783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87783&filter.purchasability=annotated

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