UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[(1R,2S)-2-aminocyclododecyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(1R,2S)-2-aminocyclodode…

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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) 3.79 7.33 -32.71 3 3 1 34 296.523 2 ↓
Hi High (pH 8-9.5) 3.79 5.05 -41.92 3 3 1 34 296.523 2 ↓
Mid Mid (pH 6-8) 3.79 7.46 -91.03 4 3 2 35 297.531 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R,2S)-2-aminocyclododecyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2S)-2-aminocyclodode…

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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) 3.79 7.34 -32.38 3 3 1 34 296.523 2 ↓
Hi High (pH 8-9.5) 3.79 5.07 -42 3 3 1 34 296.523 2 ↓
Mid Mid (pH 6-8) 3.79 7.46 -90.9 4 3 2 35 297.531 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclododecanol (1S,2R)-2-[(3R)-3-(dimethylamino…

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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) 4.28 7.17 -33.07 2 3 1 28 297.507 2 ↓
Mid Mid (pH 6-8) 4.28 9.58 -108.22 3 3 2 29 298.515 2 ↓
Mid Mid (pH 6-8) 4.28 7.16 -34.17 2 3 1 28 297.507 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclododecanol (1S,2R)-2-[(3S)-3-(dimethylamino…

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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) 4.28 7.03 -33.59 2 3 1 28 297.507 2 ↓
Mid Mid (pH 6-8) 4.28 7.12 -33.84 2 3 1 28 297.507 2 ↓
Mid Mid (pH 6-8) 4.28 9.42 -106.61 3 3 2 29 298.515 2 ↓

Parameters Provided:

ring.id = 321821
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 = 321821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=321821&filter.purchasability=annotated

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