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Analogs

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Popular Name: (4R)-N-[1-(2-diethylaminoethyl)benzimidazol-2-yl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxam (4R)-N-[1-(2-diethylaminoethyl)b…

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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) 2.95 11.56 -48.24 3 7 1 84 424.5 6 ↓
Hi High (pH 8-9.5) 2.95 9.44 -13.37 2 7 0 82 423.492 6 ↓

Analogs

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Popular Name: (4S)-N-[1-(2-diethylaminoethyl)benzimidazol-2-yl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxam (4S)-N-[1-(2-diethylaminoethyl)b…

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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) 2.95 11.56 -51.01 3 7 1 84 424.5 6 ↓
Hi High (pH 8-9.5) 2.95 9.43 -13.09 2 7 0 82 423.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[1-(2-diethylaminoethyl)benzimidazol-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-[1-(2-diethylaminoethyl)b…

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) 2.81 11.53 -49.23 3 7 1 84 406.51 6 ↓
Hi High (pH 8-9.5) 2.81 9.41 -13.18 2 7 0 82 405.502 6 ↓

Parameters Provided:

ring.id = 172199
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 = 172199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=172199&filter.purchasability=annotated

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