UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-piperazin-1-yl-2,4,6,7-tetrahydropyrano[4,3-c]pyrazole 3-piperazin-1-yl-2,4,6,7-tetrahy…

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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) 0.00 1.92 -44.89 3 5 1 58 209.273 1 ↓
Hi High (pH 8-9.5) 0.00 0.62 -7.72 2 5 0 53 208.265 1 ↓
Lo Low (pH 4.5-6) 0.00 2.07 -90.26 4 5 2 59 210.281 1 ↓

Analogs

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Popular Name: 1-[3-(methoxymethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic 1-[3-(methoxymethyl)phenyl]-6,7-…

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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) 1.78 5.87 -60.49 0 6 -1 76 287.295 4 ↓

Analogs

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Popular Name: 1-[2-(methoxymethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic 1-[2-(methoxymethyl)phenyl]-6,7-…

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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) 1.75 6.28 -58.3 0 6 -1 76 287.295 4 ↓

Analogs

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Popular Name: 1-(4-methoxy-3-methyl-phenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic 1-(4-methoxy-3-methyl-phenyl)-6,…

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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) 2.28 6.19 -57.43 0 6 -1 76 287.295 3 ↓

Analogs

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Popular Name: 1-(2-propylphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic 1-(2-propylphenyl)-6,7-dihydro-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) 3.10 8.66 -59.42 0 5 -1 67 285.323 4 ↓

Analogs

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Popular Name: 1-(3-ethoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxylic 1-(3-ethoxyphenyl)-6,7-dihydro-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) 2.25 6.37 -62.3 0 6 -1 76 287.295 4 ↓

Parameters Provided:

ring.id = 268263
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 = 268263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=268263&filter.purchasability=annotated

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