UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11843826
11843826

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Popular Name: [(5S)-7-[(2,3-dimethoxyphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(3-methyl-2-furyl)methanone [(5S)-7-[(2,3-dimethoxyphenyl)me…

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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) 2.86 2.4 -42.73 1 6 1 56 399.511 5 ↓

Analogs

11843825
11843825

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Popular Name: [(5R)-7-[(2,3-dimethoxyphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(3-methyl-2-furyl)methanone [(5R)-7-[(2,3-dimethoxyphenyl)me…

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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) 2.86 2.37 -43.13 1 6 1 56 399.511 5 ↓

Analogs

11844166
11844166

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Popular Name: [(5S)-7-[(4-isopropylphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(3-methyl-2-furyl)methanone [(5S)-7-[(4-isopropylphenyl)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) 4.56 2.47 -40.24 1 4 1 38 381.54 4 ↓

Analogs

11844165
11844165

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Popular Name: [(5R)-7-[(4-isopropylphenyl)methyl]-3,7-diazaspiro[4.5]decan-3-yl]-(3-methyl-2-furyl)methanone [(5R)-7-[(4-isopropylphenyl)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) 4.56 2.52 -46.47 1 4 1 38 381.54 4 ↓

Analogs

12226746
12226746

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Popular Name: [(5R)-9-[(4-isopropylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(methoxymethyl)-2-furyl]methan [(5R)-9-[(4-isopropylphenyl)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) 4.37 1.61 -47.57 1 5 1 47 411.566 6 ↓

Analogs

12226740
12226740

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Popular Name: [(5S)-9-[(4-isopropylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(methoxymethyl)-2-furyl]methan [(5S)-9-[(4-isopropylphenyl)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) 4.37 1.55 -40.89 1 5 1 47 411.566 6 ↓

Parameters Provided:

ring.id = 60764
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 = 60764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60764&filter.purchasability=annotated

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