UCSF
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Analogs

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Popular Name: N-[3-[2-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[2-(1-ethyl-3,5-dimethyl-py…

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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) 3.67 8.91 -23.58 2 7 0 89 447.564 7 ↓
Lo Low (pH 4.5-6) 3.67 9.03 -42.48 3 7 1 90 448.572 7 ↓

Analogs

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Popular Name: N-[5-[2-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carb N-[5-[2-(1-ethyl-3,5-dimethyl-py…

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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) 4.07 9.74 -23.28 2 7 0 89 461.591 7 ↓
Lo Low (pH 4.5-6) 4.07 9.87 -42.08 3 7 1 90 462.599 7 ↓

Parameters Provided:

ring.id = 371632
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 = 371632 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=371632&filter.purchasability=annotated

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