UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167704
4167704

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Popular Name: 3-acetyl-4-(4-bromophenyl)-2-methyl-1,4-dihydro-5H-indeno[1,2-b]pyridin-5-one 3-acetyl-4-(4-bromophenyl)-2-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) 4.78 -2.06 -10.21 0 3 0 46 394.268 2 ↓

Analogs

4167703
4167703

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-4-(4-bromophenyl)-2-methyl-1,4-dihydro-5H-indeno[1,2-b]pyridin-5-one 3-acetyl-4-(4-bromophenyl)-2-met…

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) 4.78 -2.07 -10.06 0 3 0 46 394.268 2 ↓
Mid Mid (pH 6-8) 4.50 -2.2 -12.74 0 3 0 46 394.268 2 ↓

Analogs

4167714
4167714

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Popular Name: 1-[(3-bromophenyl)-hydroxy-methyl-BLAHyl]ethanone 1-[(3-bromophenyl)-hydroxy-methy…

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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) 4.75 -2.03 -11.86 0 3 0 46 394.268 2 ↓
Mid Mid (pH 6-8) 4.48 -1.99 -15.85 0 3 0 46 394.268 2 ↓

Analogs

4167712
4167712

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Popular Name: 1-[(3-bromophenyl)-hydroxy-methyl-BLAHyl]ethanone 1-[(3-bromophenyl)-hydroxy-methy…

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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) 4.75 -2.06 -11.01 0 3 0 46 394.268 2 ↓
Mid Mid (pH 6-8) 4.48 -2.3 -13.72 0 3 0 46 394.268 2 ↓

Parameters Provided:

ring.id = 246340
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 = 246340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246340&filter.purchasability=annotated

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