UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15784768
15784768

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Popular Name: 1-(4-aminocyclohexyl)azepane-2,7-dione 1-(4-aminocyclohexyl)azepane-2,7…

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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) 0.19 3.4 -45.33 3 4 1 65 225.312 1 ↓

Analogs

15784768
15784768

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Popular Name: 1-[4-(methylamino)cyclohexyl]azepane-2,7-dione 1-[4-(methylamino)cyclohexyl]aze…

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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) 1.10 4.79 -39.4 2 4 1 54 239.339 2 ↓

Analogs

15784768
15784768

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Popular Name: 1-[4-(ethylamino)cyclohexyl]azepane-2,7-dione 1-[4-(ethylamino)cyclohexyl]azep…

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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) 1.48 5.63 -37.86 2 4 1 54 253.366 3 ↓

Analogs

15784768
15784768

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Popular Name: 1-[4-(propylamino)cyclohexyl]azepane-2,7-dione 1-[4-(propylamino)cyclohexyl]aze…

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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 6.7 -39.7 2 4 1 54 267.393 4 ↓

Analogs

16696774
16696774
16696775
16696775

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Popular Name: 1-(2,7-dioxoazepan-1-yl)-4-methyl-cyclohexanecarboxylic 1-(2,7-dioxoazepan-1-yl)-4-methy…

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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) -0.59 7.09 -60.97 0 5 -1 78 266.317 2 ↓

Parameters Provided:

ring.id = 123790
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 = 123790 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123790&filter.purchasability=annotated

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