UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-benzylsulfanylethyl)-2-(isopropylamino)pyridine-3-carboxamide N-(2-benzylsulfanylethyl)-2-(iso…

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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) 2.83 8.95 -11.14 2 4 0 54 329.469 8 ↓

Analogs

40511061
40511061
48693865
48693865
6946035
6946035
15826918
15826918
3020538
3020538

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Popular Name: N-(2-benzylsulfanylethyl)-2-pentylsulfanyl-pyridine-3-carboxamide N-(2-benzylsulfanylethyl)-2-pent…

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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) 4.84 11.37 -13.58 1 3 0 42 374.575 11 ↓

Analogs

40542246
40542246
9054601
9054601
6946310
6946310
12825195
12825195
6946410
6946410

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Popular Name: N-(2-benzylsulfanylethyl)-2,6-dimethoxy-pyridine-3-carboxamide N-(2-benzylsulfanylethyl)-2,6-di…

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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) 2.76 5.51 -14.54 1 5 0 60 332.425 8 ↓

Parameters Provided:

ring.id = 598068
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 = 598068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=598068&filter.purchasability=annotated

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