UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6780422
6780422
6902173
6902173

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Popular Name: 3-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-(p-tolyl)isothiazole 3-[4-(2-fluorophenyl)piperazin-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) 4.05 7.44 -18.9 0 5 0 53 399.491 3 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-isothiazole 5-(4-chlorophenyl)-3-[4-(4-fluor…

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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) 4.32 7.4 -20.03 0 5 0 53 419.909 3 ↓

Analogs

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Popular Name: 5-(4-methoxyphenyl)-4-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]isothiazole 5-(4-methoxyphenyl)-4-methyl-3-[…

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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) 4.41 7.14 -22.29 0 6 0 62 465.497 5 ↓

Analogs

20465347
20465347

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Popular Name: 4-methyl-5-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]isothiazole 4-methyl-5-phenyl-3-[4-[3-(trifl…

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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) 4.35 7.82 -21.19 0 5 0 53 435.471 4 ↓

Parameters Provided:

ring.id = 82628
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 = 82628 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82628&filter.purchasability=annotated

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