UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-chloro-2-(8-quinolyl)-5,6,7,8-tetrahydroquinazoline 4-chloro-2-(8-quinolyl)-5,6,7,8-…

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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) 4.28 9.64 -11.75 0 3 0 39 295.773 1 ↓

Analogs

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Popular Name: (5S)-2-(8-quinolyl)-5,6,7,8-tetrahydroquinazolin-5-amine (5S)-2-(8-quinolyl)-5,6,7,8-tetr…

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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) 0.38 6.6 -54.07 3 4 1 66 277.351 1 ↓
Mid Mid (pH 6-8) 0.38 6.29 -11.55 2 4 0 65 276.343 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(8-quinolyl)-5,6,7,8-tetrahydroquinazolin-5-amine (5R)-2-(8-quinolyl)-5,6,7,8-tetr…

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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) 0.38 6.6 -54.06 3 4 1 66 277.351 1 ↓
Mid Mid (pH 6-8) 0.38 6.28 -12.7 2 4 0 65 276.343 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-quinolyl)-5,6,7,8-tetrahydroquinazolin-4-amine 2-(8-quinolyl)-5,6,7,8-tetrahydr…

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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) 3.08 8.18 -12.93 2 4 0 65 276.343 1 ↓
Mid Mid (pH 6-8) 3.08 8.49 -27.68 3 4 1 66 277.351 1 ↓

Parameters Provided:

ring.id = 358935
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 = 358935 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=358935&filter.purchasability=annotated

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