UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11821729
11821729
55369078
55369078
55369080
55369080

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Popular Name: [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(2-naphthyl)methanone [(3R)-3-[4-(4-fluorophenyl)piper…

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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) 4.26 -0.52 -47.59 1 4 1 28 418.536 3 ↓

Analogs

55369078
55369078
55369080
55369080
11821728
11821728

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Popular Name: [(3S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidyl]-(2-naphthyl)methanone [(3S)-3-[4-(4-fluorophenyl)piper…

Find On: PubMed — Wikipedia — Google

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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) 4.26 -0.7 -48.08 1 4 1 28 418.536 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-naphthyl-[(3R)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone 2-naphthyl-[(3R)-3-[4-(o-tolyl)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) 4.50 12.74 -9.27 0 4 0 27 413.565 3 ↓
Mid Mid (pH 6-8) 4.50 12.68 -41.54 1 4 1 28 414.573 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-naphthyl-[(3S)-3-[4-(o-tolyl)piperazin-1-yl]-1-piperidyl]methanone 2-naphthyl-[(3S)-3-[4-(o-tolyl)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) 4.50 12.53 -10.05 0 4 0 27 413.565 3 ↓
Mid Mid (pH 6-8) 4.50 12.48 -36.37 1 4 1 28 414.573 3 ↓

Parameters Provided:

ring.id = 54366
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 = 54366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54366&filter.purchasability=annotated

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