UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-(cyclohexylmethyl)-2-phenyl-2-pyrrolidin-1-yl-ethanamine (2S)-N-(cyclohexylmethyl)-2-phen…

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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) 4.05 12.06 -128.2 3 2 2 21 288.479 6 ↓
Hi High (pH 8-9.5) 4.05 9.84 -40.22 2 2 1 20 287.471 6 ↓
Hi High (pH 8-9.5) 4.05 10.94 -32.93 2 2 1 16 287.471 6 ↓

Analogs

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Popular Name: (2R)-N-(cyclohexylmethyl)-2-phenyl-2-pyrrolidin-1-yl-ethanamine (2R)-N-(cyclohexylmethyl)-2-phen…

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) 4.05 12.18 -126.13 3 2 2 21 288.479 6 ↓
Hi High (pH 8-9.5) 4.05 9.89 -39.96 2 2 1 20 287.471 6 ↓
Hi High (pH 8-9.5) 4.05 11.87 -31.14 2 2 1 16 287.471 6 ↓

Parameters Provided:

ring.id = 57893
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 = 57893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57893&filter.purchasability=annotated

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