UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(1-adamantylmethyl)-2-(isopropylamino)pyridine-3-carboxamide N-(1-adamantylmethyl)-2-(isoprop…

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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) 3.65 9.03 -7.37 2 4 0 54 327.472 5 ↓
Lo Low (pH 4.5-6) 3.65 9.38 -34.37 3 4 1 55 328.48 5 ↓

Analogs

44442816
44442816
16699746
16699746
36832127
36832127
6052251
6052251
12458906
12458906

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Popular Name: N-(1-adamantylmethyl)-2,6-dimethoxy-pyridine-3-carboxamide N-(1-adamantylmethyl)-2,6-dimeth…

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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) 3.58 5.59 -10.61 1 5 0 60 330.428 5 ↓

Analogs

40156606
40156606
40156607
40156607
40156608
40156608

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Popular Name: N-(1-adamantylmethyl)-2-pentylsulfanyl-pyridine-3-carboxamide N-(1-adamantylmethyl)-2-pentylsu…

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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) 5.66 11.45 -9.63 1 3 0 42 372.578 8 ↓

Parameters Provided:

ring.id = 602026
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 = 602026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=602026&filter.purchasability=annotated

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