UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4855718
4855718

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Popular Name: trimethyl-(3-pyridylmethyl)BLAHone trimethyl-(3-pyridylmethyl)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) 2.86 -2.55 -16.7 0 6 0 69 392.484 2 ↓
Lo Low (pH 4.5-6) 2.86 -2.51 -36.33 1 6 1 71 393.492 2 ↓
Lo Low (pH 4.5-6) 2.86 -2.44 -51.82 1 6 1 71 393.492 2 ↓

Analogs

32105014
32105014
32105017
32105017
9111201
9111201

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Popular Name: 2-(ethyl-methyl-oxo-BLAHyl)-N-(2-methoxyphenyl)acetamide 2-(ethyl-methyl-oxo-BLAHyl)-N-(2…

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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) 3.72 8.7 -24.53 1 8 0 95 464.547 5 ↓

Analogs

32105014
32105014
32105017
32105017
9111201
9111201

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Popular Name: 2-(ethyl-methyl-oxo-BLAHyl)-N-(2-methoxyphenyl)acetamide 2-(ethyl-methyl-oxo-BLAHyl)-N-(2…

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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) 3.72 8.66 -25.12 1 8 0 95 464.547 5 ↓

Analogs

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Popular Name: hexyl-dimethyl-propyl-BLAHone hexyl-dimethyl-propyl-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) 6.02 11.71 -14.17 0 5 0 57 413.587 7 ↓
Lo Low (pH 4.5-6) 6.02 11.94 -33.64 1 5 1 58 414.595 7 ↓

Analogs

2405698
2405698

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Popular Name: 2-hydroxyethyl(dimethyl)BLAHone 2-hydroxyethyl(dimethyl)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) 1.78 4.09 -20.36 1 6 0 77 331.397 2 ↓
Lo Low (pH 4.5-6) 1.78 4.32 -38.98 2 6 1 78 332.405 2 ↓

Parameters Provided:

ring.id = 7256
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 = 7256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7256&filter.purchasability=annotated

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