UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(1-Adamantyl)-1,2,3,6-tetrahydropyridine hydrochloride 1-(1-Adamantyl)-1,2,3,6-tetrahyd…

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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) 3.92 8.95 -29.73 1 1 1 4 218.364 1 ↓

Analogs

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Popular Name: 1-(1-Adamantyl)-5-methyl-1,2,3,6-tetrahydropyridine hydrochloride 1-(1-Adamantyl)-5-methyl-1,2,3,6…

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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) 4.46 9.59 -29.77 1 1 1 4 232.391 1 ↓

Analogs

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Popular Name: 1-(1-Adamantyl)-4-methyl-1,2,3,6-tetrahydropyridine hydrochloride 1-(1-Adamantyl)-4-methyl-1,2,3,6…

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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) 4.46 9.59 -30.07 1 1 1 4 232.391 1 ↓

Analogs

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Popular Name: 1-(1-Adamantyl)-4,5-dimethyl-1,2,3,6-tetrahydropyridine hydrochloride 1-(1-Adamantyl)-4,5-dimethyl-1,2…

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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) 5.01 10.14 -29.91 1 1 1 4 246.418 1 ↓

Analogs

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Popular Name: 1-(1-Adamantyl)-3,5-dimethyl-1,2,3,6-tetrahydropyridine hydrochloride 1-(1-Adamantyl)-3,5-dimethyl-1,2…

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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) 4.94 10.18 -29.62 1 1 1 4 246.418 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-Adamantyl)-3,5-dimethyl-1,2,3,6-tetrahydropyridine hydrochloride 1-(1-Adamantyl)-3,5-dimethyl-1,2…

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) 4.94 10.18 -29.7 1 1 1 4 246.418 1 ↓

Parameters Provided:

ring.id = 393473
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 = 393473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=393473&filter.purchasability=annotated

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