UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11816029
11816029

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Popular Name: 3-(5-methylpyrazol-1-yl)-1-[(5S)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one 3-(5-methylpyrazol-1-yl)-1-[(5S)…

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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) 2.69 1.16 -39.43 1 5 1 43 381.544 5 ↓

Analogs

11816027
11816027

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Popular Name: 3-(5-methylpyrazol-1-yl)-1-[(5R)-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one 3-(5-methylpyrazol-1-yl)-1-[(5R)…

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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) 2.69 1.16 -46.27 1 5 1 43 381.544 5 ↓

Analogs

11839875
11839875
35526749
35526749

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Popular Name: 1-[(5R)-7-[(3-methoxyphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-3-(3-methylpyrazol-1-yl)propan-1- 1-[(5R)-7-[(3-methoxyphenyl)meth…

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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) 2.30 1.02 -41.04 1 6 1 52 397.543 6 ↓

Analogs

35526749
35526749
11839873
11839873

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Popular Name: 1-[(5S)-7-[(3-methoxyphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-3-(3-methylpyrazol-1-yl)propan-1- 1-[(5S)-7-[(3-methoxyphenyl)meth…

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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) 2.30 0.94 -39.74 1 6 1 52 397.543 6 ↓

Analogs

12027994
12027994

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Popular Name: 1-[(5R)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-pyrazol-1-yl-propan-1-one 1-[(5R)-9-[(2,3-difluorophenyl)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) 2.27 2.42 -52.03 1 5 1 43 389.47 5 ↓

Analogs

12027990
12027990

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Popular Name: 1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-pyrazol-1-yl-propan-1-one 1-[(5S)-9-[(2,3-difluorophenyl)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) 2.27 2.15 -45.48 1 5 1 43 389.47 5 ↓

Parameters Provided:

ring.id = 48601
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 = 48601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48601&filter.purchasability=annotated

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