UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6700928
6700928
4858202
4858202

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Popular Name: 1-(azepan-1-yl)-2-(5-chloro-6-methyl-benzofuran-3-yl)ethanone 1-(azepan-1-yl)-2-(5-chloro-6-me…

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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 9.89 -10.87 0 3 0 33 305.805 2 ↓

Analogs

2883683
2883683
16527250
16527250

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Popular Name: 1-(azepan-1-yl)-2-(5-chloro-4,6-dimethyl-benzofuran-3-yl)ethanone 1-(azepan-1-yl)-2-(5-chloro-4,6-…

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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) 4.54 10.17 -11.13 0 3 0 33 319.832 2 ↓

Analogs

27587479
27587479
2883683
2883683
27587396
27587396

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Popular Name: 1-(azepan-1-yl)-2-(6-methylbenzofuran-3-yl)ethanone 1-(azepan-1-yl)-2-(6-methylbenzo…

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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) 3.56 9.46 -11.95 0 3 0 33 271.36 2 ↓

Analogs

2883683
2883683
12792828
12792828
6809741
6809741

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Popular Name: 1-(azepan-1-yl)-2-(5-methylbenzofuran-3-yl)ethanone 1-(azepan-1-yl)-2-(5-methylbenzo…

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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) 3.56 9.47 -11.92 0 3 0 33 271.36 2 ↓

Analogs

16489592
16489592
27587474
27587474
2883683
2883683

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Popular Name: 1-(azepan-1-yl)-2-(5-ethylbenzofuran-3-yl)ethanone 1-(azepan-1-yl)-2-(5-ethylbenzof…

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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) 4.03 10.23 -11.57 0 3 0 33 285.387 3 ↓

Parameters Provided:

ring.id = 3063
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 = 3063 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=3063&filter.purchasability=annotated

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