UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44511867
44511867

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Popular Name: (2S)-1-[4-[[(6-methoxy-2-naphthyl)methylamino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[(6-methoxy-2-naphthy…

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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) 3.25 8.15 -109.97 4 4 2 51 344.499 7 ↓
Hi High (pH 8-9.5) 3.25 6.91 -37.48 3 4 1 46 343.491 7 ↓

Analogs

44511867
44511867

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[[(6-methoxy-2-naphthyl)methylamino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[(6-methoxy-2-naphthy…

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) 3.25 8.2 -109.19 4 4 2 51 344.499 7 ↓
Hi High (pH 8-9.5) 3.25 6.95 -37.71 3 4 1 46 343.491 7 ↓

Parameters Provided:

ring.id = 403998
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 = 403998 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=403998&filter.purchasability=annotated

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