UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-ethoxy-N-(2-pyrrol-1-ylethyl)pyridine-3-carboxamide 2-ethoxy-N-(2-pyrrol-1-ylethyl)p…

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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) 1.22 5.4 -16.85 1 5 0 56 259.309 6 ↓

Analogs

40480834
40480834
49460848
49460848
32667766
32667766
39264042
39264042
13000375
13000375

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Popular Name: 2-methylsulfanyl-N-(2-pyrrol-1-ylethyl)pyridine-3-carboxamide 2-methylsulfanyl-N-(2-pyrrol-1-y…

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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) 1.39 5.89 -14.87 1 4 0 47 261.35 5 ↓

Analogs

44909075
44909075
44909084
44909084
44909087
44909087
45341555
45341555
46729978
46729978

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Popular Name: N-(2-pyrrol-1-ylethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide N-(2-pyrrol-1-ylethyl)-2-(2,2,2-…

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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) 1.77 5.87 -18.18 1 5 0 56 313.279 7 ↓

Analogs

48693865
48693865

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Popular Name: 2-pentylsulfanyl-N-(2-pyrrol-1-ylethyl)pyridine-3-carboxamide 2-pentylsulfanyl-N-(2-pyrrol-1-y…

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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) 3.33 9.12 -14.6 1 4 0 47 317.458 9 ↓

Analogs

47718106
47718106
58162245
58162245

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Popular Name: 2-ethylsulfanyl-N-(2-pyrrol-1-ylethyl)pyridine-3-carboxamide 2-ethylsulfanyl-N-(2-pyrrol-1-yl…

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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) 1.77 6.77 -14.93 1 4 0 47 275.377 6 ↓

Parameters Provided:

ring.id = 598116
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 = 598116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=598116&filter.purchasability=annotated

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