UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[(3R)-tetrahydrofuran-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile 2-[4-[(3R)-tetrahydrofuran-3-car…

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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) 0.55 5.51 -14.37 0 6 0 69 286.335 2 ↓

Analogs

37831073
37831073

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Popular Name: [4-(5-bromo-2-pyridyl)piperazin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [4-(5-bromo-2-pyridyl)piperazin-…

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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) 1.82 5.75 -11.7 0 5 0 46 340.221 2 ↓

Analogs

37831073
37831073

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(5-bromo-2-pyridyl)piperazin-1-yl]-[(3S)-tetrahydrofuran-3-yl]methanone [4-(5-bromo-2-pyridyl)piperazin-…

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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) 1.82 5.8 -11.11 0 5 0 46 340.221 2 ↓

Analogs

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Popular Name: [4-(3-chloro-2-pyridyl)piperazin-1-yl]-[(3R)-tetrahydrofuran-3-yl]methanone [4-(3-chloro-2-pyridyl)piperazin…

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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) 1.47 5.64 -10.59 0 5 0 46 295.77 2 ↓
Lo Low (pH 4.5-6) 1.47 6.1 -42.98 1 5 1 47 296.778 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-chloro-2-pyridyl)piperazin-1-yl]-[(3S)-tetrahydrofuran-3-yl]methanone [4-(3-chloro-2-pyridyl)piperazin…

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) 1.47 5.69 -9.84 0 5 0 46 295.77 2 ↓
Lo Low (pH 4.5-6) 1.47 6.15 -42.14 1 5 1 47 296.778 2 ↓

Parameters Provided:

ring.id = 334671
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 = 334671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=334671&filter.purchasability=annotated

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