UCSF
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Analogs

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Popular Name: 2-amino-1-[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone 2-amino-1-[3-(3-fluorophenyl)-1,…

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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) 0.27 3.12 -53.27 4 5 1 77 275.307 2 ↓
Hi High (pH 8-9.5) 0.27 2.72 -13.56 3 5 0 75 274.299 2 ↓

Analogs

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Popular Name: (2R,3R)-2-amino-1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methyl-pe (2R,3R)-2-amino-1-[3-(3,4-difluo…

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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) 2.07 5.7 -52.01 4 5 1 77 349.405 4 ↓
Hi High (pH 8-9.5) 2.07 5.38 -9.39 3 5 0 75 348.397 4 ↓

Analogs

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Popular Name: 3-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-ol 3-[3-(4-chlorophenyl)-1,4,6,7-te…

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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) 2.32 5.22 -43.11 3 4 1 53 292.79 4 ↓
Mid Mid (pH 6-8) 2.32 3 -7.78 2 4 0 52 291.782 4 ↓

Parameters Provided:

ring.id = 28699
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 = 28699 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28699&filter.purchasability=annotated

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