UCSF
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Analogs

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Popular Name: Ketone, 2-chlorophenothiazin-10-yl (4-(2-hydroxyethyl)-1-piperazinyl)methyl, dihydrochloride; LS-87100; Phenothiazine, 2-chloro-10-(2-(4-(2-hydroxyethyl)-1-piperazinyl)acetyl)-, dihydrochloride Ketone, 2-chlorophenothiazin-10-…

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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) 3.90 4.27 -9.3 1 5 0 49 403.935 4 ↓
Mid Mid (pH 6-8) 3.90 6.61 -36.59 2 5 1 50 404.943 4 ↓

Analogs

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Popular Name: 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone 2-[4-[2-(2-hydroxyethoxy)ethyl]p…

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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) 4.01 7.34 -38.61 2 6 1 59 482.548 8 ↓
Hi High (pH 8-9.5) 4.01 5.25 -12.95 1 6 0 58 481.54 8 ↓

Analogs

31706815
31706815
57286361
57286361

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Popular Name: 2-(4-acetylpiperazin-1-yl)-1-(2-chlorophenothiazin-10-yl)ethanone 2-(4-acetylpiperazin-1-yl)-1-(2-…

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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) 3.89 8.28 -12.1 0 5 0 46 401.919 2 ↓

Parameters Provided:

ring.id = 73253
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 = 73253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73253&filter.purchasability=annotated

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