UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)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) 2.78 13.36 -26.65 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.43 -51.82 0 14 -1 197 540.461 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)methyl

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) 2.78 12.62 -24.41 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.39 -46.64 0 14 -1 197 540.461 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)methyl

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) 2.78 12.47 -28.42 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.55 -51.4 0 14 -1 197 540.461 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-nitrophenyl)methyl (4-nitrophenyl)methyl

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) 2.78 12.23 -24.98 0 14 0 191 541.469 12 ↓
Hi High (pH 8-9.5) 3.92 12.42 -51.89 0 14 -1 197 540.461 12 ↓

Parameters Provided:

ring.id = 195050
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 = 195050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=195050&filter.purchasability=annotated

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