UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3R)-3-ethoxy-1-piperidyl]-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanone [(3R)-3-ethoxy-1-piperidyl]-(3-n…

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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) 2.05 9.7 -12.02 0 7 0 79 347.415 5 ↓

Analogs

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Popular Name: [(3S)-3-ethoxy-1-piperidyl]-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanone [(3S)-3-ethoxy-1-piperidyl]-(3-n…

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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) 2.05 9.7 -14.05 0 7 0 79 347.415 5 ↓

Analogs

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Popular Name: N-[(3R)-1-(3-fluoro-4-pyrrolidin-1-yl-benzoyl)-3-piperidyl]propanamide N-[(3R)-1-(3-fluoro-4-pyrrolidin…

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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) 1.88 7.76 -16.02 1 5 0 53 347.434 4 ↓

Analogs

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Popular Name: N-[(3S)-1-(3-fluoro-4-pyrrolidin-1-yl-benzoyl)-3-piperidyl]propanamide N-[(3S)-1-(3-fluoro-4-pyrrolidin…

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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) 1.88 7.76 -20.55 1 5 0 53 347.434 4 ↓

Analogs

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Popular Name: [(3R)-3-(dimethylamino)-1-piperidyl]-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanone [(3R)-3-(dimethylamino)-1-piperi…

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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) 1.72 10.71 -47.77 1 7 1 74 347.439 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylamino)-1-piperidyl]-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanone [(3S)-3-(dimethylamino)-1-piperi…

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) 1.72 10.73 -46.85 1 7 1 74 347.439 4 ↓

Parameters Provided:

ring.id = 66896
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 = 66896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66896&filter.purchasability=annotated

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