UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16696774
16696774
16696775
16696775

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Popular Name: (1R,3R)-3-methyl-1-(2-oxoazepan-1-yl)cyclohexanecarboxylic (1R,3R)-3-methyl-1-(2-oxoazepan-…

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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) 0.33 8.03 -59.37 0 4 -1 60 252.334 2 ↓

Analogs

16696774
16696774
16696775
16696775

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Popular Name: (1R,3S)-3-methyl-1-(2-oxoazepan-1-yl)cyclohexanecarboxylic (1R,3S)-3-methyl-1-(2-oxoazepan-…

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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) 0.33 7.62 -58.98 0 4 -1 60 252.334 2 ↓

Analogs

16696774
16696774
16696775
16696775

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-1-(2-oxoazepan-1-yl)cyclohexanecarboxylic (1S,3R)-3-methyl-1-(2-oxoazepan-…

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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) 0.33 7.57 -51.15 0 4 -1 60 252.334 2 ↓

Analogs

16696774
16696774
16696775
16696775

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-methyl-1-(2-oxoazepan-1-yl)cyclohexanecarboxylic (1S,3S)-3-methyl-1-(2-oxoazepan-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.33 8.02 -58.96 0 4 -1 60 252.334 2 ↓

Analogs

16696774
16696774
16696775
16696775

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(2-oxoazepan-1-yl)cyclohexanecarboxylic 4-methyl-1-(2-oxoazepan-1-yl)cyc…

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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) 0.09 8.03 -58.84 0 4 -1 60 252.334 2 ↓

Analogs

16696774
16696774
16696775
16696775

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(2-oxoazepan-1-yl)cyclohexanecarboxylic 4-ethyl-1-(2-oxoazepan-1-yl)cycl…

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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) 0.78 8.67 -58.87 0 4 -1 60 266.361 3 ↓

Analogs

16696774
16696774
16696775
16696775

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-oxoazepan-1-yl)cyclohexanecarboxylic 1-(2-oxoazepan-1-yl)cyclohexanec…

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Activity (Go SEA)

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) 0.32 7.43 -58.89 0 4 -1 60 238.307 2 ↓

Parameters Provided:

ring.id = 589167
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 = 589167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589167&filter.purchasability=annotated

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