UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-3-methyl-imidazolidin-2-one 1-[(6-chloro-3-pyridyl)methyl]-3…

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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) 1.28 4.81 -14.86 0 4 0 36 225.679 2 ↓

Analogs

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Popular Name: 1-[(2-chloro-3-pyridyl)methyl]-3-methyl-imidazolidin-2-one 1-[(2-chloro-3-pyridyl)methyl]-3…

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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) 1.23 4.42 -10.28 0 4 0 36 225.679 2 ↓

Analogs

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Popular Name: 1-[(6-amino-3-pyridyl)methyl]-3-methyl-imidazolidin-2-one 1-[(6-amino-3-pyridyl)methyl]-3-…

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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) 0.09 3.13 -14.72 2 5 0 62 206.249 2 ↓
Mid Mid (pH 6-8) 0.09 3.6 -33.69 3 5 1 64 207.257 2 ↓

Analogs

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Popular Name: 1-methyl-3-[[6-(methylamino)-3-pyridyl]methyl]imidazolidin-2-one 1-methyl-3-[[6-(methylamino)-3-p…

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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) 0.46 4.52 -32.45 2 5 1 50 221.284 3 ↓
Mid Mid (pH 6-8) 0.46 4.04 -15.12 1 5 0 48 220.276 3 ↓

Analogs

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Popular Name: 1-[[6-(ethylamino)-3-pyridyl]methyl]-3-methyl-imidazolidin-2-one 1-[[6-(ethylamino)-3-pyridyl]met…

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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) 0.84 5.32 -32.16 2 5 1 50 235.311 4 ↓
Mid Mid (pH 6-8) 0.84 4.84 -14.73 1 5 0 48 234.303 4 ↓

Analogs

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Popular Name: 1-methyl-3-[[6-(propylamino)-3-pyridyl]methyl]imidazolidin-2-one 1-methyl-3-[[6-(propylamino)-3-p…

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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) 1.34 6.08 -32.34 2 5 1 50 249.338 5 ↓
Mid Mid (pH 6-8) 1.34 5.61 -14.43 1 5 0 48 248.33 5 ↓

Analogs

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Popular Name: 1-methyl-3-[[2-(propylamino)-3-pyridyl]methyl]imidazolidin-2-one 1-methyl-3-[[2-(propylamino)-3-p…

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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) 1.29 6.6 -36.01 2 5 1 50 249.338 5 ↓
Mid Mid (pH 6-8) 1.29 6.24 -12.25 1 5 0 48 248.33 5 ↓

Analogs

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Popular Name: 1-[[2-(ethylamino)-3-pyridyl]methyl]-3-methyl-imidazolidin-2-one 1-[[2-(ethylamino)-3-pyridyl]met…

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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) 0.78 5.84 -35.89 2 5 1 50 235.311 4 ↓
Mid Mid (pH 6-8) 0.78 5.47 -12.44 1 5 0 48 234.303 4 ↓

Analogs

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Popular Name: 1-methyl-3-[[2-(methylamino)-3-pyridyl]methyl]imidazolidin-2-one 1-methyl-3-[[2-(methylamino)-3-p…

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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) 0.41 5.06 -36.5 2 5 1 50 221.284 3 ↓
Mid Mid (pH 6-8) 0.41 4.67 -12.87 1 5 0 48 220.276 3 ↓

Analogs

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Popular Name: 1-[(2-amino-3-pyridyl)methyl]-3-methyl-imidazolidin-2-one 1-[(2-amino-3-pyridyl)methyl]-3-…

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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) 0.03 3.27 -12.66 2 5 0 62 206.249 2 ↓
Mid Mid (pH 6-8) 0.03 3.75 -38.1 3 5 1 64 207.257 2 ↓

Analogs

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Popular Name: 1-[(2-hydrazino-3-pyridyl)methyl]-3-methyl-imidazolidin-2-one 1-[(2-hydrazino-3-pyridyl)methyl…

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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) -0.21 3.08 -13.25 3 6 0 74 221.264 3 ↓
Mid Mid (pH 6-8) -0.21 3.58 -35.81 4 6 1 76 222.272 3 ↓

Analogs

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Popular Name: 1-[(6-hydrazino-3-pyridyl)methyl]-3-methyl-imidazolidin-2-one 1-[(6-hydrazino-3-pyridyl)methyl…

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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) -0.15 3.03 -16.05 3 6 0 74 221.264 3 ↓
Mid Mid (pH 6-8) -0.15 3.51 -33.05 4 6 1 76 222.272 3 ↓

Analogs

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Popular Name: LS-79439 LS-79439

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 8100 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 8100 0.51 Binding ≤ 10μM

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) 0.69 2.49 -14.54 1 4 0 45 211.652 2 ↓

Parameters Provided:

ring.id = 30944
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 = 30944 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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