UCSF
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Analogs

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Popular Name: 11-[(E)-3-(2-methoxyphenyl)allyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane 11-[(E)-3-(2-methoxyphenyl)allyl…

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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) 3.17 9.23 -38.76 1 4 1 20 344.523 4 ↓
Mid Mid (pH 6-8) 3.17 10.65 -103.47 2 4 2 21 345.531 4 ↓

Analogs

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Popular Name: 4-chloro-2-[(E)-3-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-2-methyl-prop-1-enyl]phenol 4-chloro-2-[(E)-3-(3,7-dimethyl-…

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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) 4.31 7.59 -38.14 2 4 1 31 378.968 3 ↓
Lo Low (pH 4.5-6) 4.31 9.25 -104.03 3 4 2 32 379.976 3 ↓

Parameters Provided:

ring.id = 601740
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 = 601740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=601740&filter.purchasability=annotated

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