UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37859827
37859827
37859829
37859829

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Popular Name: 3-(1-piperidyl)-N-[(1R)-1-(2-pyridyl)ethyl]propan-1-amine 3-(1-piperidyl)-N-[(1R)-1-(2-pyr…

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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) 2.09 6.99 -34.17 2 3 1 29 248.394 6 ↓
Mid Mid (pH 6-8) 2.09 8.31 -100.17 3 3 2 34 249.402 6 ↓
Mid Mid (pH 6-8) 2.09 6.03 -35.21 2 3 1 33 248.394 6 ↓

Analogs

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Popular Name: 3-(1-piperidyl)-N-[(1S)-1-(2-pyridyl)ethyl]propan-1-amine 3-(1-piperidyl)-N-[(1S)-1-(2-pyr…

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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) 2.09 7.01 -33.76 2 3 1 29 248.394 6 ↓
Mid Mid (pH 6-8) 2.09 8.31 -100.2 3 3 2 34 249.402 6 ↓
Mid Mid (pH 6-8) 2.09 6.03 -35.13 2 3 1 33 248.394 6 ↓

Analogs

37997547
37997547
37997548
37997548

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Popular Name: 3-(1-piperidyl)-N-(2-pyridylmethyl)propan-1-amine 3-(1-piperidyl)-N-(2-pyridylmeth…

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) 1.53 6.03 -35.73 2 3 1 29 234.367 6 ↓
Mid Mid (pH 6-8) 1.53 7.45 -104.69 3 3 2 34 235.375 6 ↓
Mid Mid (pH 6-8) 1.53 5.17 -39.75 2 3 1 33 234.367 6 ↓

Analogs

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Popular Name: N-[(6-methoxy-2-pyridyl)methyl]-3-[(2R)-2-methyl-1-piperidyl]propan-1-amine N-[(6-methoxy-2-pyridyl)methyl]-…

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) 2.26 4.97 -34 2 4 1 39 278.42 7 ↓
Mid Mid (pH 6-8) 2.26 6.34 -107.16 3 4 2 43 279.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-methoxy-2-pyridyl)methyl]-3-[(2S)-2-methyl-1-piperidyl]propan-1-amine N-[(6-methoxy-2-pyridyl)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) 2.26 4.97 -34 2 4 1 39 278.42 7 ↓
Mid Mid (pH 6-8) 2.26 6.34 -106.99 3 4 2 43 279.428 7 ↓

Parameters Provided:

ring.id = 25526
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 = 25526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=25526&filter.purchasability=annotated

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