UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40072612
40072612
40072613
40072613
3451789
3451789

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Popular Name: N-[[(1S,2R,5S)-6,6-dimethylnorpinan-2-yl]methyl]-2-methylsulfanyl-pyridine-3-carboxamide N-[[(1S,2R,5S)-6,6-dimethylnorpi…

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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) 3.59 7.5 -10.54 1 3 0 42 304.459 4 ↓

Analogs

40070164
40070164
40121175
40121175
48313409
48313409
48313413
48313413
33185816
33185816

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Popular Name: N-[[(1S,2R,5S)-6,6-dimethylnorpinan-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide N-[[(1S,2R,5S)-6,6-dimethylnorpi…

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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) 3.97 7.48 -13.85 1 4 0 51 356.388 6 ↓

Analogs

3451789
3451789

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Popular Name: N-[[(1S,2R,5S)-6,6-dimethylnorpinan-2-yl]methyl]-2-ethylsulfanyl-pyridine-3-carboxamide N-[[(1S,2R,5S)-6,6-dimethylnorpi…

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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) 3.96 8.41 -10.62 1 3 0 42 318.486 5 ↓

Analogs

58379116
58379116
16699746
16699746

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Popular Name: N-[[(1S,2R,5S)-6,6-dimethylnorpinan-2-yl]methyl]-6-ethoxy-pyridine-3-carboxamide N-[[(1S,2R,5S)-6,6-dimethylnorpi…

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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) 3.47 5.8 -7.34 1 4 0 51 302.418 5 ↓

Analogs

40156606
40156606
40156607
40156607
40156608
40156608

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Popular Name: N-[[(1S,2R,5S)-6,6-dimethylnorpinan-2-yl]methyl]-2-pentylsulfanyl-pyridine-3-carboxamide N-[[(1S,2R,5S)-6,6-dimethylnorpi…

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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) 5.53 10.76 -10.28 1 3 0 42 360.567 8 ↓

Analogs

44442816
44442816
36832127
36832127
12458905
12458905
12458906
12458906

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,2R,5S)-6,6-dimethylnorpinan-2-yl]methyl]-2,6-dimethoxy-pyridine-3-carboxamide N-[[(1S,2R,5S)-6,6-dimethylnorpi…

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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) 3.44 4.87 -11.31 1 5 0 60 318.417 5 ↓

Parameters Provided:

ring.id = 602614
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 = 602614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=602614&filter.purchasability=annotated

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