UCSF
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Analogs

41584855
41584855
20573502
20573502

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Popular Name: (2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-4-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-7-[(4-ethylpiperazin-1-yl)m…

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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) 2.29 6.54 -40.59 2 6 1 71 380.468 4 ↓
Hi High (pH 8-9.5) 2.29 4.26 -8.33 1 6 0 70 379.46 4 ↓
Hi High (pH 8-9.5) 2.29 5.03 -41.77 0 6 -1 73 378.452 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.36 5.69 -13.85 1 8 0 96 423.469 5 ↓
Hi High (pH 8-9.5) 2.36 6.47 -41.91 0 8 -1 99 422.461 5 ↓
Mid Mid (pH 6-8) 2.36 7.88 -56.17 2 8 1 97 424.477 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.98 5.05 -14.04 1 8 0 96 409.442 5 ↓
Hi High (pH 8-9.5) 1.98 5.83 -41.09 0 8 -1 99 408.434 5 ↓
Mid Mid (pH 6-8) 1.98 7.24 -56.47 2 8 1 97 410.45 5 ↓

Parameters Provided:

ring.id = 538406
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 = 538406 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538406&filter.purchasability=annotated

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