UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-chloro-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]-3H-quinazolin-4-one 6-chloro-2-[[(3-chlorophenyl)met…

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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) 3.60 7.24 -19.15 1 4 0 49 348.233 4 ↓
Mid Mid (pH 6-8) 4.06 9.06 -42.35 1 4 0 53 348.233 4 ↓
Mid Mid (pH 6-8) 3.60 10.09 -57.32 2 4 1 50 349.241 4 ↓

Analogs

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Popular Name: 7-chloro-2-[[(2,3-dimethoxyphenyl)methyl-methyl-amino]methyl]-3H-quinazolin-4-one 7-chloro-2-[[(2,3-dimethoxypheny…

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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) 2.77 6.16 -16.57 1 6 0 67 373.84 6 ↓
Hi High (pH 8-9.5) 3.22 4 -47.12 0 6 -1 71 372.832 6 ↓
Mid Mid (pH 6-8) 3.22 7.98 -38.28 1 6 0 72 373.84 6 ↓

Analogs

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Popular Name: 2-[(p-tolylmethylamino)methyl]-3H-quinazolin-4-one 2-[(p-tolylmethylamino)methyl]-3…

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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) 2.50 6.27 -10.35 2 4 0 58 279.343 4 ↓
Mid Mid (pH 6-8) 2.50 7.62 -55.55 3 4 1 62 280.351 4 ↓
Mid Mid (pH 6-8) 2.95 5.04 -48.18 2 4 0 65 279.343 4 ↓

Analogs

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Popular Name: 2-[[(3-fluorophenyl)methylamino]methyl]-3H-quinazolin-4-one 2-[[(3-fluorophenyl)methylamino]…

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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) 2.19 5.66 -11.99 2 4 0 58 283.306 4 ↓
Mid Mid (pH 6-8) 2.19 7.01 -60.51 3 4 1 62 284.314 4 ↓
Mid Mid (pH 6-8) 2.64 4.43 -51.05 2 4 0 65 283.306 4 ↓

Parameters Provided:

ring.id = 94525
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 = 94525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94525&filter.purchasability=annotated

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