UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,5R)-1-oxo-2-phenyl-3-(1-piperidylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[ (4aR,5R)-1-oxo-2-phenyl-3-(1-pip…

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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) 3.13 12.43 -33.43 2 7 1 67 449.623 5 ↓
Hi High (pH 8-9.5) 3.13 12.1 -7.03 1 7 0 66 448.615 5 ↓
Mid Mid (pH 6-8) 3.13 14.44 -87.89 3 7 2 68 450.631 5 ↓

Analogs

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Popular Name: (4aS,5R)-1-oxo-2-phenyl-3-(1-piperidylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[ (4aS,5R)-1-oxo-2-phenyl-3-(1-pip…

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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) 3.13 11.22 -31.15 2 7 1 67 449.623 5 ↓
Hi High (pH 8-9.5) 3.13 11.53 -7.39 1 7 0 66 448.615 5 ↓
Mid Mid (pH 6-8) 3.13 13.23 -87.71 3 7 2 68 450.631 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-1-oxo-2-phenyl-3-(1-piperidylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[ (4aR,5S)-1-oxo-2-phenyl-3-(1-pip…

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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) 3.13 11.3 -31.82 2 7 1 67 449.623 5 ↓
Hi High (pH 8-9.5) 3.13 11.49 -7.25 1 7 0 66 448.615 5 ↓
Mid Mid (pH 6-8) 3.13 13.4 -86.43 3 7 2 68 450.631 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-1-oxo-2-phenyl-3-(1-piperidylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[ (4aS,5S)-1-oxo-2-phenyl-3-(1-pip…

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) 3.13 12.36 -33.2 2 7 1 67 449.623 5 ↓
Hi High (pH 8-9.5) 3.13 12.2 -7.18 1 7 0 66 448.615 5 ↓
Mid Mid (pH 6-8) 3.13 14.37 -88.92 3 7 2 68 450.631 5 ↓

Parameters Provided:

ring.id = 40576
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 = 40576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40576&filter.purchasability=annotated

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