UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-1-(3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxy-phenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[4,5-e]py (4S)-1-(3,5-dimethylphenyl)-4-(4…

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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) 3.58 5.73 -15.1 2 6 0 80 377.444 3 ↓
Ref Reference (pH 7) 3.40 8.14 -14.61 2 6 0 76 377.444 3 ↓

Analogs

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Popular Name: 4-[(4R)-3-methyl-1-(o-tolyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic 4-[(4R)-3-methyl-1-(o-tolyl)-6-o…

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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) 3.52 8.2 -54.85 1 6 -1 91 360.393 3 ↓
Ref Reference (pH 7) 3.33 10.85 -52.88 1 6 -1 87 360.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4S)-3-methyl-1-(o-tolyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic 4-[(4S)-3-methyl-1-(o-tolyl)-6-o…

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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) 3.52 8.46 -59.65 1 6 -1 91 360.393 3 ↓
Ref Reference (pH 7) 3.33 11.06 -59.92 1 6 -1 87 360.393 3 ↓

Parameters Provided:

ring.id = 224855
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 = 224855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224855&filter.purchasability=annotated

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