UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13165617
13165617

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Popular Name: 2-benzothiazol-2-yl-4-[1-(3-hydroxypropylamino)ethylidene]-5-phenyl-pyrazol-3-one 2-benzothiazol-2-yl-4-[1-(3-hydr…

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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) 3.55 7.43 -24.27 2 6 0 80 392.484 6 ↓
Ref Reference (pH 7) 3.55 7.16 -27.19 2 6 0 80 392.484 6 ↓
Mid Mid (pH 6-8) 3.61 -4.68 -40.12 2 6 1 79 393.492 6 ↓

Analogs

13165617
13165617

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Popular Name: 2-benzothiazol-2-yl-4-[1-(3-methoxypropylamino)ethylidene]-5-phenyl-pyrazol-3-one 2-benzothiazol-2-yl-4-[1-(3-meth…

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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) 4.17 9.56 -25.98 1 6 0 69 406.511 7 ↓
Mid Mid (pH 6-8) 4.22 -2.71 -42.95 1 6 1 68 407.519 7 ↓

Analogs

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Popular Name: 2-benzothiazol-2-yl-4-[1-(2-hydroxyethylamino)ethylidene]-5-(4-methoxyphenyl)-pyrazol-3-one 2-benzothiazol-2-yl-4-[1-(2-hydr…

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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) 3.33 5.71 -27.25 2 7 0 89 408.483 6 ↓
Mid Mid (pH 6-8) 3.39 -4.96 -41.62 2 7 1 88 409.491 6 ↓

Parameters Provided:

ring.id = 248731
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 = 248731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=248731&filter.purchasability=annotated

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