UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19272592
19272592

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Popular Name: (2R)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(2-naphthyl)ethanamine (2R)-2-[(2S,6S)-2,6-dimethylmorp…

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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) 2.48 6.02 -49.89 3 3 1 40 285.411 3 ↓

Analogs

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Popular Name: 3-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-2-amine 3-[(3,3-dimethylmorpholin-4-yl)m…

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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) 2.99 4.78 -4.55 2 3 0 38 270.376 2 ↓
Lo Low (pH 4.5-6) 2.99 6.99 -35.01 3 3 1 40 271.384 2 ↓

Analogs

22052254
22052254

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Popular Name: (2R)-2-(6-methoxy-2-naphthyl)-2-[(2R)-2-methylmorpholin-4-yl]ethanamine (2R)-2-(6-methoxy-2-naphthyl)-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) 2.15 4.19 -51.78 3 4 1 49 301.41 4 ↓

Analogs

19281668
19281668
19281670
19281670

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Popular Name: 3-[[(6R)-2,2,6-trimethylmorpholin-4-yl]methyl]naphthalen-2-amine 3-[[(6R)-2,2,6-trimethylmorpholi…

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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) 3.35 6.19 -4.81 2 3 0 38 284.403 2 ↓
Lo Low (pH 4.5-6) 3.35 8.25 -39.37 3 3 1 40 285.411 2 ↓

Analogs

19281668
19281668
19281670
19281670

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(6S)-2,2,6-trimethylmorpholin-4-yl]methyl]naphthalen-2-amine 3-[[(6S)-2,2,6-trimethylmorpholi…

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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) 3.35 6.53 -4.84 2 3 0 38 284.403 2 ↓
Lo Low (pH 4.5-6) 3.35 8.32 -39.17 3 3 1 40 285.411 2 ↓

Parameters Provided:

ring.id = 119973
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 = 119973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=119973&filter.purchasability=annotated

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