UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12019856
12019856
12019857
12019857
12019860
12019860

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Popular Name: (4R)-4-[(3R)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one (4R)-4-[(3R)-3-[2-methyl-5-(m-to…

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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) 3.09 0.52 -16.74 0 6 0 72 447.579 3 ↓

Analogs

12019857
12019857
12019860
12019860
12019852
12019852

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Popular Name: (4R)-4-[(3S)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one (4R)-4-[(3S)-3-[2-methyl-5-(m-to…

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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) 3.09 0.84 -16.33 0 6 0 72 447.579 3 ↓

Analogs

12019860
12019860
12019852
12019852
12019856
12019856

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(3R)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one (4S)-4-[(3R)-3-[2-methyl-5-(m-to…

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) 3.09 0.52 -17.3 0 6 0 72 447.579 3 ↓

Analogs

12019852
12019852
12019856
12019856
12019857
12019857

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(3S)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]piperidine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one (4S)-4-[(3S)-3-[2-methyl-5-(m-to…

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) 3.09 0.6 -21.43 0 6 0 72 447.579 3 ↓

Parameters Provided:

ring.id = 75124
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 = 75124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75124&filter.purchasability=annotated

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