UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25462732
25462732

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Popular Name: chloromethyl-(1-piperidyl)spiro[BLAH-1,1'-cyclohexane]carbonitrile chloromethyl-(1-piperidyl)spiro[…

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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) 4.74 7.61 -11.85 2 7 0 86 438.963 2 ↓
Mid Mid (pH 6-8) 4.74 8.03 -42.72 3 7 1 87 439.971 2 ↓

Analogs

25462726
25462726

Draw Identity 99% 90% 80% 70%

Popular Name: chloromethyl-(1-piperidyl)spiro[BLAH-1,1'-cyclohexane]carbonitrile chloromethyl-(1-piperidyl)spiro[…

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) 4.74 7.6 -11.44 2 7 0 86 438.963 2 ↓
Mid Mid (pH 6-8) 4.74 8.04 -41.49 3 7 1 87 439.971 2 ↓

Parameters Provided:

ring.id = 147565
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 = 147565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147565&filter.purchasability=annotated

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