UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45619046
45619046

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Popular Name: methyl methyl

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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) 1.85 3.68 -13.35 2 8 0 105 362.382 7 ↓

Analogs

45619043
45619043

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Popular Name: methyl methyl

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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) 1.85 3.7 -13.16 2 8 0 105 362.382 7 ↓

Analogs

14244787
14244787

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Popular Name: 2-[(2S)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-2,4-diazaspiro[4.4]nonane-1,3-dione 2-[(2S)-3-(4-ethylphenoxy)-2-hyd…

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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) 2.60 4.47 -10.4 2 6 0 79 332.4 6 ↓

Analogs

14244786
14244786

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Popular Name: 2-[(2R)-3-(4-ethylphenoxy)-2-hydroxy-propyl]-2,4-diazaspiro[4.4]nonane-1,3-dione 2-[(2R)-3-(4-ethylphenoxy)-2-hyd…

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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) 2.60 4.45 -10.62 2 6 0 79 332.4 6 ↓

Analogs

14245589
14245589

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Popular Name: 4-[(2R)-3-(1,3-dioxo-2,4-diazaspiro[4.4]nonan-2-yl)-2-hydroxy-propoxy]benzonitrile 4-[(2R)-3-(1,3-dioxo-2,4-diazasp…

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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) 1.44 3.41 -13.13 2 7 0 103 329.356 5 ↓

Analogs

14245588
14245588

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Popular Name: 4-[(2S)-3-(1,3-dioxo-2,4-diazaspiro[4.4]nonan-2-yl)-2-hydroxy-propoxy]benzonitrile 4-[(2S)-3-(1,3-dioxo-2,4-diazasp…

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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) 1.44 3.44 -12.88 2 7 0 103 329.356 5 ↓

Parameters Provided:

ring.id = 16745
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 = 16745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16745&filter.purchasability=annotated

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