UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7S)-5-(3-methoxyphenyl)-N-(3-morpholinopropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1, (5S,7S)-5-(3-methoxyphenyl)-N-(3…

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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) 2.29 4.23 -13.29 2 8 0 81 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 4.15 -12.04 2 8 0 84 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 7.21 -93.97 4 8 2 87 469.508 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7S)-5-(3-methoxyphenyl)-N-(3-morpholinopropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1, (5R,7S)-5-(3-methoxyphenyl)-N-(3…

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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) 2.29 4.97 -13.05 2 8 0 81 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 4.84 -12.56 2 8 0 84 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 7.84 -92.74 4 8 2 87 469.508 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,7R)-5-(3-methoxyphenyl)-N-(3-morpholinopropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1, (5S,7R)-5-(3-methoxyphenyl)-N-(3…

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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) 2.29 4.97 -13.06 2 8 0 81 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 4.84 -12.45 2 8 0 84 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 7.83 -92.63 4 8 2 87 469.508 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,7R)-5-(3-methoxyphenyl)-N-(3-morpholinopropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1, (5R,7R)-5-(3-methoxyphenyl)-N-(3…

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) 2.29 4.23 -13.23 2 8 0 81 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 4.61 -15.23 2 8 0 84 467.492 8 ↓
Mid Mid (pH 6-8) 2.47 7.19 -94.01 4 8 2 87 469.508 8 ↓

Parameters Provided:

ring.id = 146390
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 = 146390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146390&filter.purchasability=annotated

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