UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-[(5-chloro-2-thienyl)methyl]-1-(4-fluorobenzoyl)-N-methyl-piperidine-3-carboxamide (3R)-N-[(5-chloro-2-thienyl)meth…

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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) 3.29 10.06 -9.24 0 4 0 41 394.899 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(5-chloro-2-thienyl)methyl]-1-(4-fluorobenzoyl)-N-methyl-piperidine-3-carboxamide (3S)-N-[(5-chloro-2-thienyl)meth…

Find On: PubMed — Wikipedia — Google

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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) 3.29 10.11 -9.72 0 4 0 41 394.899 4 ↓

Analogs

39677106
39677106
39677107
39677107
39677108
39677108
39677109
39677109
39677116
39677116

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Popular Name: (3R)-1-(4-fluorobenzoyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]piperidine-3-carboxamide (3R)-1-(4-fluorobenzoyl)-N-methy…

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) 2.87 9.79 -11.65 0 4 0 41 374.481 4 ↓

Analogs

39677106
39677106
39677107
39677107
39677108
39677108
39677109
39677109
39677116
39677116

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-fluorobenzoyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]piperidine-3-carboxamide (3S)-1-(4-fluorobenzoyl)-N-methy…

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) 2.87 10.04 -9.37 0 4 0 41 374.481 4 ↓

Analogs

39677106
39677106
39677107
39677107
39677108
39677108
39677109
39677109
39677110
39677110

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorobenzoyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]piperidine-3-carboxamide (3R)-1-(4-chlorobenzoyl)-N-methy…

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) 3.38 10.25 -11.33 0 4 0 41 390.936 4 ↓

Analogs

39677106
39677106
39677107
39677107
39677108
39677108
39677109
39677109
39677110
39677110

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorobenzoyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]piperidine-3-carboxamide (3S)-1-(4-chlorobenzoyl)-N-methy…

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) 3.38 10.49 -9.07 0 4 0 41 390.936 4 ↓

Parameters Provided:

ring.id = 64660
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 = 64660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=64660&filter.purchasability=annotated

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