UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44518219
44518219
44518605
44518605

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(4-piperidylmethyl)-2-(4-pyridyl)ethanamine N-methyl-N-(4-piperidylmethyl)-2…

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) 1.07 7.14 -104.97 3 3 2 34 235.375 5 ↓
Lo Low (pH 4.5-6) 1.07 7.42 -163.22 4 3 3 35 236.383 5 ↓

Analogs

44518219
44518219
44518605
44518605

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-(4-piperidylmethyl)-2-(4-pyridyl)ethanamine N-ethyl-N-(4-piperidylmethyl)-2-…

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) 1.44 7.86 -104.16 3 3 2 34 249.402 6 ↓
Lo Low (pH 4.5-6) 1.44 8.14 -166.82 4 3 3 35 250.41 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(4-methyl-4-piperidyl)methyl]-2-(4-pyridyl)ethanamine N-methyl-N-[(4-methyl-4-piperidy…

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) 1.31 7.17 -103.2 3 3 2 34 249.402 5 ↓
Hi High (pH 8-9.5) 1.31 5.64 -40.95 2 3 1 33 248.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethyl-4-piperidyl)methyl]-N-methyl-2-(4-pyridyl)ethanamine N-[(4-ethyl-4-piperidyl)methyl]-…

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) 1.64 7.79 -104.92 3 3 2 34 263.429 6 ↓
Hi High (pH 8-9.5) 1.64 7.59 -41.08 2 3 1 33 262.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(4-propyl-4-piperidyl)methyl]-2-(4-pyridyl)ethanamine N-methyl-N-[(4-propyl-4-piperidy…

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) 2.20 8.46 -115.65 3 3 2 34 277.456 7 ↓
Hi High (pH 8-9.5) 2.20 6.91 -42.07 2 3 1 33 276.448 7 ↓

Analogs

70513683
70513683
70513684
70513684

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[[methyl-[2-(4-pyridyl)ethyl]amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[methyl-[2-(4-pyridyl…

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) 1.39 7.49 -104.97 3 4 2 42 293.455 7 ↓
Hi High (pH 8-9.5) 1.39 5.18 -45.43 2 4 1 41 292.447 7 ↓

Analogs

70513683
70513683
70513684
70513684

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[[methyl-[2-(4-pyridyl)ethyl]amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[methyl-[2-(4-pyridyl…

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) 1.39 7.54 -104.04 3 4 2 42 293.455 7 ↓
Hi High (pH 8-9.5) 1.39 5.28 -45.02 2 4 1 41 292.447 7 ↓

Analogs

70513675
70513675
70513676
70513676
70513677
70513677
70513678
70513678
70513683
70513683

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[methyl-[2-(4-pyridyl)ethyl]amino]methyl]-1-piperidyl]ethanol 2-[4-[[methyl-[2-(4-pyridyl)ethy…

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) 1.03 6.75 -101.89 3 4 2 42 279.428 7 ↓
Hi High (pH 8-9.5) 1.03 4.42 -45.87 2 4 1 41 278.42 7 ↓

Parameters Provided:

ring.id = 45103
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 = 45103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45103&filter.purchasability=annotated

Embed Link to Results