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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(5S,7R)-2-amino-7-[4-fluoro-2-(3-pyridyl)phenyl]-4-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]hydro N-[(5S,7R)-2-amino-7-[4-fluoro-2…

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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) 2.57 6.1 -11.2 4 6 0 97 365.412 3 ↓
Mid Mid (pH 6-8) 2.57 6.53 -31.68 5 6 1 98 366.42 3 ↓
Mid Mid (pH 6-8) 2.57 6.54 -32.87 5 6 1 98 366.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R,7R)-2-amino-7-[4-fluoro-2-(3-pyridyl)phenyl]-4-methyl-5,6,7,8-tetrahydroquinazolin-5-yl]hydro N-[(5R,7R)-2-amino-7-[4-fluoro-2…

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) 2.57 5.67 -9.35 4 6 0 97 365.412 3 ↓
Mid Mid (pH 6-8) 2.57 6.12 -36.67 5 6 1 98 366.42 3 ↓
Mid Mid (pH 6-8) 2.57 6.1 -35.53 5 6 1 98 366.42 3 ↓

Parameters Provided:

ring.id = 124590
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 = 124590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=124590&filter.purchasability=annotated

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