UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4169840
4169840
6748402
6748402
6748417
6748417
6748418
6748418

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Popular Name: chloro-(p-tolyl)BLAHone chloro-(p-tolyl)BLAHone

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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) 4.85 -1.19 -9.38 1 4 0 54 324.767 1 ↓

Analogs

6748402
6748402
6748417
6748417
6748418
6748418
4169829
4169829

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Popular Name: chloro-(4-ethylphenyl)-BLAHone chloro-(4-ethylphenyl)-BLAHone

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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) 5.32 -1.04 -9.16 1 4 0 54 338.794 2 ↓

Analogs

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Popular Name: ethoxy-(4-hydroxyphenyl)-BLAHone ethoxy-(4-hydroxyphenyl)-BLAHone

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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) 3.46 4.55 -14.69 2 6 0 84 336.347 3 ↓
Mid Mid (pH 6-8) 3.91 2.72 -55.23 1 6 -1 88 335.339 3 ↓

Analogs

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Popular Name: (5R)-5-(4-chlorophenyl)-8-(diethylamino)-2-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one (5R)-5-(4-chlorophenyl)-8-(dieth…

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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) 4.43 9.6 -56.75 2 5 0 59 396.898 4 ↓
Hi High (pH 8-9.5) 4.88 7.44 -46.9 0 5 -1 61 394.882 4 ↓
Mid Mid (pH 6-8) 4.43 9.49 -12.17 1 5 0 58 395.89 4 ↓

Analogs

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Popular Name: (5S)-5-(4-chlorophenyl)-8-(diethylamino)-2-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one (5S)-5-(4-chlorophenyl)-8-(dieth…

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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) 4.43 9.6 -56.86 2 5 0 59 396.898 4 ↓
Hi High (pH 8-9.5) 4.88 7.44 -46.84 0 5 -1 61 394.882 4 ↓
Mid Mid (pH 6-8) 4.43 9.48 -12.18 1 5 0 58 395.89 4 ↓

Parameters Provided:

ring.id = 246918
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 = 246918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246918&filter.purchasability=annotated

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