UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9044231
9044231
9044237
9044237

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Popular Name: 3-[(3R)-2-besyl-5-phenyl-3-pyrazolin-3-yl]-2-chloro-7-ethoxy-quinoline 3-[(3R)-2-besyl-5-phenyl-3-pyraz…

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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) 5.66 -4.68 -14.03 1 6 0 71 492 6 ↓

Analogs

9044231
9044231
9044237
9044237

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-2-besyl-5-phenyl-3-pyrazolin-3-yl]-2-chloro-7-ethoxy-quinoline 3-[(3S)-2-besyl-5-phenyl-3-pyraz…

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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) 5.66 -5.16 -16.1 1 6 0 71 492 6 ↓

Analogs

9007755
9007755
9007756
9007756

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Popular Name: 3-[(3R)-2-besyl-5-(p-tolyl)-3-pyrazolin-3-yl]-2-chloro-7-methyl-quinoline 3-[(3R)-2-besyl-5-(p-tolyl)-3-py…

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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) 6.12 -4.07 -13.05 1 5 0 62 476.001 4 ↓

Analogs

9007755
9007755
9007756
9007756

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-2-besyl-5-(p-tolyl)-3-pyrazolin-3-yl]-2-chloro-7-methyl-quinoline 3-[(3S)-2-besyl-5-(p-tolyl)-3-py…

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) 6.12 -4.55 -14.35 1 5 0 62 476.001 4 ↓

Parameters Provided:

ring.id = 229176
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 = 229176 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=229176&filter.purchasability=annotated

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