UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8597390
8597390
8597392
8597392

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Popular Name: azepane-1-carbonyl-[(4-chlorophenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(4-chlorophe…

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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) 5.05 13.08 -29.21 0 5 0 58 493.028 3 ↓

Analogs

8597390
8597390
8597392
8597392

Draw Identity 99% 90% 80% 70%

Popular Name: azepane-1-carbonyl-[(4-chlorophenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(4-chlorophe…

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) 5.05 13.05 -28.8 0 5 0 58 493.028 3 ↓

Analogs

8597550
8597550
8597552
8597552

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Popular Name: azepane-1-carbonyl-[(2-fluorophenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(2-fluorophe…

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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) 4.49 12.51 -31.11 0 5 0 58 476.573 3 ↓

Analogs

8597550
8597550
8597552
8597552

Draw Identity 99% 90% 80% 70%

Popular Name: azepane-1-carbonyl-[(2-fluorophenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(2-fluorophe…

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) 4.49 12.59 -33.83 0 5 0 58 476.573 3 ↓

Analogs

8597846
8597846
8597847
8597847

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Popular Name: azepane-1-carbonyl-[(2,5-dimethylphenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(2,5-dimethy…

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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) 5.20 13.43 -28.84 0 5 0 58 486.637 3 ↓

Analogs

8597846
8597846
8597847
8597847

Draw Identity 99% 90% 80% 70%

Popular Name: azepane-1-carbonyl-[(2,5-dimethylphenyl)methyl]-oxo-BLAHone azepane-1-carbonyl-[(2,5-dimethy…

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) 5.20 13.85 -34.96 0 5 0 58 486.637 3 ↓

Parameters Provided:

ring.id = 70092
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 = 70092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70092&filter.purchasability=annotated

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