UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-piperidin-3-amine (3R)-N-(1,4,5,6,7,8-hexahydrocyc…

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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) 1.87 4.97 -31.35 3 4 1 45 263.409 3 ↓
Hi High (pH 8-9.5) 1.87 2.51 -4.38 2 4 0 44 262.401 3 ↓
Mid Mid (pH 6-8) 1.87 4.02 -40.44 3 4 1 49 263.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-piperidin-3-amine (3S)-N-(1,4,5,6,7,8-hexahydrocyc…

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) 1.87 4.99 -32.09 3 4 1 45 263.409 3 ↓
Hi High (pH 8-9.5) 1.87 2.69 -4.47 2 4 0 44 262.401 3 ↓
Mid Mid (pH 6-8) 1.87 3.86 -41.27 3 4 1 49 263.409 3 ↓

Parameters Provided:

ring.id = 584885
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 = 584885 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=584885&filter.purchasability=annotated

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