UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,8R)-N-[(1-cyclohexylpyrazol-3-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1-cyclohexylpyrazol-…

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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) 2.63 8.07 -34.18 2 4 1 34 289.447 4 ↓
Hi High (pH 8-9.5) 2.63 5.58 -5.03 1 4 0 33 288.439 4 ↓
Lo Low (pH 4.5-6) 2.63 9.01 -102.68 3 4 2 39 290.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[(1-cyclohexylpyrazol-3-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[(1-cyclohexylpyrazol-…

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) 2.63 7.44 -33.88 2 4 1 34 289.447 4 ↓
Hi High (pH 8-9.5) 2.63 4.92 -5.33 1 4 0 33 288.439 4 ↓
Lo Low (pH 4.5-6) 2.63 8.61 -103.67 3 4 2 39 290.455 4 ↓

Parameters Provided:

ring.id = 514678
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 = 514678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=514678&filter.purchasability=annotated

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