UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8972252
8972252

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-(3,4,5-trimethoxyphenyl)-BLAHone methyl-(3,4,5-trimethoxyphenyl)-…

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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) 3.99 8.67 -16.6 1 6 0 73 392.455 4 ↓
Lo Low (pH 4.5-6) 3.99 8.75 -12.41 1 6 0 73 392.455 4 ↓

Analogs

8972252
8972252

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-(3,4,5-trimethoxyphenyl)-BLAHone methyl-(3,4,5-trimethoxyphenyl)-…

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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) 3.99 8.67 -16.85 1 6 0 73 392.455 4 ↓
Lo Low (pH 4.5-6) 3.99 8.75 -12.42 1 6 0 73 392.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dimethoxyphenyl)-methyl-BLAHone (2,4-dimethoxyphenyl)-methyl-BLA…

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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) 3.92 8.23 -14.07 1 5 0 64 362.429 3 ↓
Lo Low (pH 4.5-6) 3.92 8.33 -10 1 5 0 64 362.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,4-dimethoxyphenyl)-methyl-BLAHone (2,4-dimethoxyphenyl)-methyl-BLA…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.92 8.23 -13.12 1 5 0 64 362.429 3 ↓
Lo Low (pH 4.5-6) 3.92 8.33 -10.01 1 5 0 64 362.429 3 ↓

Analogs

9058745
9058745

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-methyl-BLAHone (4-chlorophenyl)-methyl-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) 5.03 10.06 -11.96 1 3 0 46 336.822 1 ↓
Ref Reference (pH 7) 4.94 8.7 -41.44 0 3 -1 49 335.814 1 ↓
Lo Low (pH 4.5-6) 5.03 10.16 -7.5 1 3 0 46 336.822 1 ↓

Analogs

9058745
9058745

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-methyl-BLAHone (4-chlorophenyl)-methyl-BLAHone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.03 10.06 -11.85 1 3 0 46 336.822 1 ↓
Ref Reference (pH 7) 4.94 8.7 -41.49 0 3 -1 49 335.814 1 ↓
Lo Low (pH 4.5-6) 5.03 10.16 -7.55 1 3 0 46 336.822 1 ↓

Parameters Provided:

ring.id = 248658
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 = 248658 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=248658&filter.purchasability=annotated

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