UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]propanamide 3-(4-fluorophenyl)-N-[(3R)-2-oxo…

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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) 1.91 5.47 -17.33 2 4 0 58 278.327 4 ↓

Analogs

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Popular Name: 3-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide 3-(4-fluorophenyl)-N-[(3S)-2-oxo…

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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) 1.91 4.7 -13.08 2 4 0 58 278.327 4 ↓

Analogs

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Popular Name: 3-(m-tolyl)-N-[(3R)-2-oxoazepan-3-yl]propanamide 3-(m-tolyl)-N-[(3R)-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) 2.17 6.07 -16.52 2 4 0 58 274.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(m-tolyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide 3-(m-tolyl)-N-[(3S)-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) 2.17 5.3 -12.75 2 4 0 58 274.364 4 ↓

Analogs

36977481
36977481
36977483
36977483

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Popular Name: 3-(3-chlorophenyl)-N-[(3R)-2-oxoazepan-3-yl]propanamide 3-(3-chlorophenyl)-N-[(3R)-2-oxo…

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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) 2.40 5.92 -16.76 2 4 0 58 294.782 4 ↓

Analogs

36977481
36977481
36977483
36977483

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]propanamide 3-(3-chlorophenyl)-N-[(3S)-2-oxo…

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) 2.40 5.14 -13.21 2 4 0 58 294.782 4 ↓

Parameters Provided:

ring.id = 297928
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 = 297928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=297928&filter.purchasability=annotated

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