UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.1 -67.12 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 7.82 -18.62 3 10 0 118 611.743 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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) 2.83 10.06 -64.29 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 7.79 -19.62 3 10 0 118 611.743 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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) 2.83 11.36 -70.98 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 9.09 -19.68 3 10 0 118 611.743 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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) 2.83 10.37 -65.77 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 8.09 -18.46 3 10 0 118 611.743 5 ↓

Parameters Provided:

ring.id = 590459
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 = 590459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590459&filter.purchasability=annotated

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