UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-fluorophenyl)methyl-N-(2-morpholinoethyl)-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-(2-morp…

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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) 3.18 7.07 -35.69 1 7 0 79 507.587 6 ↓
Mid Mid (pH 6-8) 3.18 9.41 -74.69 2 7 1 80 508.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-(2-morpholinoethyl)-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-(2-morp…

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) 3.18 7.36 -38.77 1 7 0 79 507.587 6 ↓
Mid Mid (pH 6-8) 3.18 9.7 -80.21 2 7 1 80 508.595 6 ↓

Analogs

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Popular Name: (4-fluorophenyl)methyl-N-(2-morpholinoethyl)-dioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-(2-morp…

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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) 3.23 7.36 -34.18 1 7 0 79 507.587 6 ↓
Mid Mid (pH 6-8) 3.23 9.71 -75.69 2 7 1 80 508.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)methyl-N-(2-morpholinoethyl)-dioxo-BLAHcarboxamide (4-fluorophenyl)methyl-N-(2-morp…

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) 3.23 7.38 -34.21 1 7 0 79 507.587 6 ↓
Mid Mid (pH 6-8) 3.23 9.72 -75.77 2 7 1 80 508.595 6 ↓

Parameters Provided:

ring.id = 70181
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 = 70181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70181&filter.purchasability=annotated

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