UCSF
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Analogs

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Popular Name: 1-(2-hydroxyethyl)-5-[(2R)-1-methylpiperidine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-c 1-(2-hydroxyethyl)-5-[(2R)-1-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) -0.18 4.55 -59.68 2 8 0 103 336.392 4 ↓
Hi High (pH 8-9.5) -0.18 2.24 -52.79 1 8 -1 102 335.384 4 ↓

Analogs

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Popular Name: 1-(2-hydroxyethyl)-5-[(2S)-1-methylpiperidine-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-c 1-(2-hydroxyethyl)-5-[(2S)-1-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) -0.18 4.57 -58.77 2 8 0 103 336.392 4 ↓
Hi High (pH 8-9.5) -0.18 2.24 -53.19 1 8 -1 102 335.384 4 ↓

Parameters Provided:

ring.id = 521010
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 = 521010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521010&filter.purchasability=annotated

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