UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12539496
12539496
21830835
21830835
21831587
21831587

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Popular Name: 2-[(1S)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one 2-[(1S)-1-(1-propylimidazol-2-yl…

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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) 2.90 8.74 -10.4 1 5 0 64 314.414 5 ↓
Mid Mid (pH 6-8) 2.90 9.06 -38.14 2 5 1 65 315.422 5 ↓

Analogs

21830835
21830835
21831587
21831587
12539493
12539493

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(1-propylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one 2-[(1R)-1-(1-propylimidazol-2-yl…

Find On: PubMed — Wikipedia — Google

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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) 2.90 8.75 -10.08 1 5 0 64 314.414 5 ↓
Mid Mid (pH 6-8) 2.90 9.08 -37.35 2 5 1 65 315.422 5 ↓

Analogs

23363227
23363227

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Popular Name: 2-[(1S)-1-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one 2-[(1S)-1-(1-butyl-4,5-dimethyl-…

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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) 3.90 10.6 -11.63 1 5 0 64 356.495 6 ↓
Hi High (pH 8-9.5) 4.36 9.57 -48.57 0 5 -1 67 355.487 6 ↓
Mid Mid (pH 6-8) 3.90 10.89 -37.65 2 5 1 65 357.503 6 ↓

Analogs

23363224
23363224

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Popular Name: 2-[(1R)-1-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one 2-[(1R)-1-(1-butyl-4,5-dimethyl-…

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) 3.90 10.58 -10.77 1 5 0 64 356.495 6 ↓
Hi High (pH 8-9.5) 4.36 9.76 -47.23 0 5 -1 67 355.487 6 ↓
Mid Mid (pH 6-8) 3.90 10.89 -35.54 2 5 1 65 357.503 6 ↓

Parameters Provided:

ring.id = 106538
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 = 106538 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=106538&filter.purchasability=annotated

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