UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13832016
13832016

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Popular Name: 1-[2-[(2S)-2-piperidyl]ethyl]-3,4-dihydroquinolin-2-one 1-[2-[(2S)-2-piperidyl]ethyl]-3,…

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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) 2.15 8.11 -42.42 2 3 1 37 259.373 3 ↓

Analogs

13832016
13832016

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(2R)-2-piperidyl]ethyl]-3,4-dihydroquinolin-2-one 1-[2-[(2R)-2-piperidyl]ethyl]-3,…

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) 2.15 8.12 -36.33 2 3 1 37 259.373 3 ↓

Analogs

47370482
47370482
48795568
48795568
13832016
13832016

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-1-[2-[(2S)-2-piperidyl]ethyl]-3,4-dihydroquinolin-2-one 7-fluoro-1-[2-[(2S)-2-piperidyl]…

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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) 2.29 8.18 -40.88 2 3 1 37 277.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-1-[2-[(2R)-2-piperidyl]ethyl]-3,4-dihydroquinolin-2-one 7-fluoro-1-[2-[(2R)-2-piperidyl]…

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) 2.29 8.19 -36.71 2 3 1 37 277.363 3 ↓

Analogs

46295713
46295713
46295747
46295747
17130566
17130566
2084908
2084908

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-1-[2-[(2S)-2-piperidyl]ethyl]-3,4-dihydroquinolin-2-one 6-fluoro-1-[2-[(2S)-2-piperidyl]…

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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) 2.29 8.18 -45.29 2 3 1 37 277.363 3 ↓

Analogs

46295713
46295713
46295747
46295747
17130566
17130566
2084908
2084908

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-1-[2-[(2R)-2-piperidyl]ethyl]-3,4-dihydroquinolin-2-one 6-fluoro-1-[2-[(2R)-2-piperidyl]…

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) 2.29 8.19 -39.08 2 3 1 37 277.363 3 ↓

Parameters Provided:

ring.id = 566524
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 = 566524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=566524&filter.purchasability=annotated

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