UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-pyridine-3-carboxamide N-[2-(azepan-1-yl)ethyl]-N-isopr…

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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) 1.78 7.99 -40.79 1 4 1 38 290.431 5 ↓

Analogs

39264566
39264566
39264575
39264575
39263149
39263149
39263844
39263844
39263899
39263899

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Popular Name: N-[2-(azepan-1-yl)ethyl]-2-methylsulfanyl-pyridine-3-carboxamide N-[2-(azepan-1-yl)ethyl]-2-methy…

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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) 2.22 6.71 -47.32 2 4 1 46 294.444 5 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-6-ethoxy-pyridine-3-carboxamide N-[2-(azepan-1-yl)ethyl]-6-ethox…

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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) 2.11 5.02 -43.59 2 5 1 56 292.403 6 ↓

Analogs

44941589
44941589
46859261
46859261
46859262
46859262
58312213
58312213
39264516
39264516

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Popular Name: N-[2-(azepan-1-yl)ethyl]-2-propylsulfanyl-pyridine-3-carboxamide N-[2-(azepan-1-yl)ethyl]-2-propy…

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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) 3.10 8.38 -47.14 2 4 1 46 322.498 7 ↓

Analogs

40556077
40556077
44941589
44941589
58312213
58312213
39264516
39264516

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Popular Name: N-[2-(azepan-1-yl)ethyl]-2-pentylsulfanyl-pyridine-3-carboxamide N-[2-(azepan-1-yl)ethyl]-2-penty…

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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) 4.17 9.95 -47 2 4 1 46 350.552 9 ↓

Parameters Provided:

ring.id = 387533
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 = 387533 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=387533&filter.purchasability=annotated

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