UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: azepan-1-yl-[1-(2,5-dimethoxyphenyl)sulfonyl-3-piperidyl]-methanone azepan-1-yl-[1-(2,5-dimethoxyphe…

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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) 2.83 6.49 -17.53 0 7 0 76 410.536 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: azepan-1-yl-[1-(2,5-dimethoxyphenyl)sulfonyl-3-piperidyl]-methanone azepan-1-yl-[1-(2,5-dimethoxyphe…

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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) 2.83 6.57 -14.33 0 7 0 76 410.536 5 ↓

Analogs

2786671
2786671

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Popular Name: azepan-1-yl-[(3R)-1-(2-nitrophenyl)sulfonyl-3-piperidyl]methanone azepan-1-yl-[(3R)-1-(2-nitrophen…

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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) 2.70 -2.09 -30.61 0 8 0 103 395.481 4 ↓

Analogs

2786670
2786670

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Popular Name: azepan-1-yl-[(3S)-1-(2-nitrophenyl)sulfonyl-3-piperidyl]methanone azepan-1-yl-[(3S)-1-(2-nitrophen…

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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) 2.70 -2.15 -30.79 0 8 0 103 395.481 4 ↓

Analogs

2786686
2786686
34944947
34944947

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Popular Name: azepan-1-yl-[(3R)-1-nosyl-3-piperidyl]methanone azepan-1-yl-[(3R)-1-nosyl-3-pipe…

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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) 2.75 -3.2 -13.29 0 8 0 103 395.481 4 ↓

Analogs

34944947
34944947
2786685
2786685

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Popular Name: azepan-1-yl-[(3S)-1-nosyl-3-piperidyl]methanone azepan-1-yl-[(3S)-1-nosyl-3-pipe…

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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) 2.75 -3.24 -13.68 0 8 0 103 395.481 4 ↓

Parameters Provided:

ring.id = 4019
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 = 4019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4019&filter.purchasability=annotated

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