UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2-Piperidinylmethyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride 2-(2-Piperidinylmethyl)-1,2,3,4-…

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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) 2.41 6.95 -35.59 2 2 1 20 231.363 2 ↓
Mid Mid (pH 6-8) 2.41 8.9 -123.37 3 2 2 21 232.371 2 ↓

Analogs

34628817
34628817
34628818
34628818
37083016
37083016
37083017
37083017
37083491
37083491

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-Piperidinylmethyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride 2-(2-Piperidinylmethyl)-1,2,3,4-…

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) 2.41 6.93 -36.48 2 2 1 20 231.363 2 ↓
Mid Mid (pH 6-8) 2.41 8.9 -124.26 3 2 2 21 232.371 2 ↓

Parameters Provided:

ring.id = 46393
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 = 46393 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46393&filter.purchasability=annotated

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