UCSF
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Analogs

12539579
12539579
33729486
33729486

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Popular Name: N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide N-[(1R)-1-(1H-benzimidazol-2-yl)…

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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) 2.58 4.94 -11.71 2 6 0 76 309.325 3 ↓

Analogs

33729486
33729486
12539576
12539576

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Popular Name: N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide N-[(1S)-1-(1H-benzimidazol-2-yl)…

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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) 2.58 4.94 -11.66 2 6 0 76 309.325 3 ↓

Analogs

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Popular Name: 7-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide 7-chloro-N-[(1-ethylbenzimidazol…

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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) 3.07 7.06 -11.72 1 6 0 65 357.797 4 ↓
Mid Mid (pH 6-8) 3.07 7.56 -35.03 2 6 1 67 358.805 4 ↓

Analogs

6294976
6294976
6295045
6295045
6677435
6677435

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Popular Name: N-[(1-ethylbenzimidazol-2-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide N-[(1-ethylbenzimidazol-2-yl)met…

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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) 2.23 8.27 -14.14 0 6 0 57 337.379 4 ↓
Mid Mid (pH 6-8) 2.23 9.09 -35.48 1 6 1 58 338.387 4 ↓

Parameters Provided:

ring.id = 106643
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 = 106643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=106643&filter.purchasability=annotated

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