UCSF
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Analogs

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Popular Name: (2S)-2-(2-tert-butylthiazol-4-yl)-3-ethyl-1,3-diazaspiro[4.5]decan-4-one (2S)-2-(2-tert-butylthiazol-4-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) 3.84 6.08 -9.68 1 4 0 45 321.49 3 ↓
Lo Low (pH 4.5-6) 3.84 7.43 -40.82 2 4 1 50 322.498 3 ↓

Analogs

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Popular Name: 4-[(2R)-4-oxo-3-propyl-1,3-diazaspiro[4.5]decan-2-yl]benzoic 4-[(2R)-4-oxo-3-propyl-1,3-diaza…

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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) 3.64 7.68 -47.84 1 5 -1 72 315.393 4 ↓

Analogs

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Popular Name: 4-[(2S)-4-oxo-3-propyl-1,3-diazaspiro[4.5]decan-2-yl]benzoic 4-[(2S)-4-oxo-3-propyl-1,3-diaza…

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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) 3.64 7.56 -51.61 1 5 -1 72 315.393 4 ↓

Analogs

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Popular Name: (2R)-2-(2-methylthiazol-4-yl)-3-propyl-1,3-diazaspiro[4.5]decan-4-one (2R)-2-(2-methylthiazol-4-yl)-3-…

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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) 2.62 4.8 -7.58 1 4 0 45 293.436 3 ↓
Lo Low (pH 4.5-6) 2.62 6.04 -42 2 4 1 50 294.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-methylthiazol-4-yl)-3-propyl-1,3-diazaspiro[4.5]decan-4-one (2S)-2-(2-methylthiazol-4-yl)-3-…

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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) 2.62 5.77 -9.96 1 4 0 45 293.436 3 ↓
Lo Low (pH 4.5-6) 2.62 6.34 -41.24 2 4 1 50 294.444 3 ↓

Parameters Provided:

ring.id = 349045
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 = 349045 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=349045&filter.purchasability=annotated

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