UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11999229
11999229
34699139
34699139

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Popular Name: N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-piperidyl]methyl]pyridine-2-carboxamide N-methyl-N-[[(3R)-1-[2-[3-(trifl…

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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) 3.68 3.8 -47.03 1 4 1 38 406.472 7 ↓

Analogs

34699139
34699139
11999227
11999227

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Popular Name: N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-piperidyl]methyl]pyridine-2-carboxamide N-methyl-N-[[(3S)-1-[2-[3-(trifl…

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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) 3.68 3.62 -45.89 1 4 1 38 406.472 7 ↓

Analogs

12029377
12029377
34698985
34698985
39638891
39638891
39638892
39638892
39686986
39686986

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Popular Name: N-[[(3R)-1-[2-(2-fluorophenyl)ethyl]-3-piperidyl]methyl]-N-methyl-pyridine-2-carboxamide N-[[(3R)-1-[2-(2-fluorophenyl)et…

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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) 2.93 2.12 -40.98 1 4 1 38 356.465 6 ↓

Analogs

34698985
34698985
39638891
39638891
39638892
39638892
39686986
39686986
39686987
39686987

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]-3-piperidyl]methyl]-N-methyl-pyridine-2-carboxamide N-[[(3S)-1-[2-(2-fluorophenyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.93 2.15 -39.48 1 4 1 38 356.465 6 ↓

Parameters Provided:

ring.id = 69595
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 = 69595 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=69595&filter.purchasability=annotated

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