UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-hydroxy-6,6-dimethyl-2-phenyl-5,7-dihydrobenzimidazol-4-one 3-hydroxy-6,6-dimethyl-2-phenyl-…

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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) 3.26 6.68 -14.18 1 4 0 55 256.305 1 ↓
Mid Mid (pH 6-8) 3.26 7.32 -60.81 0 4 -1 58 255.297 1 ↓
Lo Low (pH 4.5-6) 3.26 7.05 -38.9 2 4 1 56 257.313 1 ↓

Analogs

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Popular Name: 2-(4-benzyloxyphenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one 2-(4-benzyloxyphenyl)-3-hydroxy-…

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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) 4.92 9.63 -12.06 1 5 0 64 362.429 4 ↓
Mid Mid (pH 6-8) 4.92 10.65 -60.45 0 5 -1 67 361.421 4 ↓
Lo Low (pH 4.5-6) 4.92 9.94 -37.32 2 5 1 66 363.437 4 ↓

Analogs

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Popular Name: N-[4-(1-hydroxy-5,5-dimethyl-7-oxo-4,6-dihydrobenzimidazol-2-yl)phenyl]acetamide N-[4-(1-hydroxy-5,5-dimethyl-7-o…

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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) 2.48 5.28 -16.56 2 6 0 84 313.357 2 ↓
Mid Mid (pH 6-8) 2.48 6.27 -62.9 1 6 -1 87 312.349 2 ↓
Lo Low (pH 4.5-6) 2.48 5.61 -37.61 3 6 1 85 314.365 2 ↓

Analogs

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Popular Name: 2-(4-butoxyphenyl)-3-hydroxy-6,6-dimethyl-5,7-dihydrobenzimidazol-4-one 2-(4-butoxyphenyl)-3-hydroxy-6,6…

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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) 4.76 8.19 -10.71 1 5 0 64 328.412 5 ↓
Mid Mid (pH 6-8) 4.76 9.18 -58.97 0 5 -1 67 327.404 5 ↓
Lo Low (pH 4.5-6) 4.76 8.51 -35.46 2 5 1 66 329.42 5 ↓

Parameters Provided:

ring.id = 126940
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 = 126940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126940&filter.purchasability=annotated

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