UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-ylmethyl)isoxazole-3-carboxylic 5-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.16 8.22 -65.24 1 5 0 71 264.325 3 ↓

Analogs

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Popular Name: 1-[5-(8-azaspiro[4.5]decan-8-ylmethyl)isoxazol-3-yl]-N-methyl-methanamine 1-[5-(8-azaspiro[4.5]decan-8-ylm…

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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 7.53 -99.07 3 4 2 47 265.401 4 ↓
Hi High (pH 8-9.5) 2.15 6.08 -41.4 2 4 1 42 264.393 4 ↓

Analogs

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Popular Name: N-[[5-(8-azaspiro[4.5]decan-8-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(8-azaspiro[4.5]decan-8-yl…

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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) 2.52 8.39 -99.02 3 4 2 47 279.428 5 ↓
Hi High (pH 8-9.5) 2.52 7.01 -41.28 2 4 1 42 278.42 5 ↓

Analogs

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Popular Name: N-[[5-(8-azaspiro[4.5]decan-8-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(8-azaspiro[4.5]decan-8-yl…

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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) 3.03 9.14 -100.51 3 4 2 47 293.455 6 ↓

Analogs

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Popular Name: N-[[5-(8-azaspiro[4.5]decan-8-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(8-azaspiro[4.5]decan-8-yl…

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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) 2.82 8.91 -98.45 3 4 2 47 293.455 5 ↓
Hi High (pH 8-9.5) 2.82 7.72 -41.12 2 4 1 42 292.447 5 ↓

Analogs

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Popular Name: [5-(8-azaspiro[4.5]decan-8-ylmethyl)isoxazol-3-yl]methanamine [5-(8-azaspiro[4.5]decan-8-ylmet…

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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) 1.77 5.66 -104.1 4 4 2 58 251.374 3 ↓
Hi High (pH 8-9.5) 1.77 5.26 -43.64 3 4 1 56 250.366 3 ↓

Parameters Provided:

ring.id = 318449
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 = 318449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=318449&filter.purchasability=annotated

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