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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 4.52 6.05 -15.19 1 8 0 99 452.488 4 ↓
Hi High (pH 8-9.5) 4.52 6.85 -52.63 0 8 -1 102 451.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 4.52 5.54 -14.33 1 8 0 99 452.488 4 ↓
Hi High (pH 8-9.5) 4.52 6.34 -48.68 0 8 -1 102 451.48 4 ↓

Analogs

39983605
39983605
8426457
8426457

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 5.01 8.04 -14.61 0 7 0 79 436.489 4 ↓

Analogs

39983605
39983605
8426457
8426457

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 5.01 7.47 -12.34 0 7 0 79 436.489 4 ↓

Analogs

12402550
12402550
20568444
20568444
20568445
20568445
71785055
71785055
71785056
71785056

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[4-(difluoromethoxy)-3-methoxy-phenyl]methylene-methyl-BLAHone (E)-[4-(difluoromethoxy)-3-metho…

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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) 5.22 -1.8 -13.85 0 6 0 62 444.459 4 ↓

Analogs

20568444
20568444
20568445
20568445
71785055
71785055
71785056
71785056
12402549
12402549

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[4-(difluoromethoxy)-3-methoxy-phenyl]methylene-methyl-BLAHone (E)-[4-(difluoromethoxy)-3-metho…

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) 5.22 -1.87 -13.72 0 6 0 62 444.459 4 ↓

Parameters Provided:

ring.id = 95078
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 = 95078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95078&filter.purchasability=annotated

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