UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-chloro-5-[(4-nitroimidazol-1-yl)methyl]pyridine 2-chloro-5-[(4-nitroimidazol-1-y…

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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) 1.46 8.05 -21.51 0 6 0 77 238.634 3 ↓
Lo Low (pH 4.5-6) 1.46 8.5 -55.7 1 6 1 78 239.642 3 ↓

Analogs

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Popular Name: 1-[(6-chloro-3-pyridyl)methyl]-3H-imidazol-2-imine 1-[(6-chloro-3-pyridyl)methyl]-3…

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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 23 0.76 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 23 0.76 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 23 0.76 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) 1.18 6.37 -39.14 3 4 1 58 209.66 2 ↓
Hi High (pH 8-9.5) 1.18 5.89 -12.88 2 4 0 57 208.652 2 ↓

Analogs

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Popular Name: 2-chloro-5-(1H-imidazol-1-ylmethyl)pyridine 2-chloro-5-(1H-imidazol-1-ylmeth…

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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 450 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 450 0.68 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 450 0.68 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) 1.37 6.91 -39.96 1 3 1 32 194.645 2 ↓
Mid Mid (pH 6-8) 1.37 6.4 -11.28 0 3 0 31 193.637 2 ↓

Analogs

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Popular Name: 3-[[2-(2-aminoethyl)imidazol-1-yl]methyl]pyridine-2-carbonitrile 3-[[2-(2-aminoethyl)imidazol-1-y…

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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) -0.40 3.58 -68.23 3 5 1 82 228.279 4 ↓
Hi High (pH 8-9.5) -0.40 3.19 -12.34 2 5 0 81 227.271 4 ↓
Mid Mid (pH 6-8) -0.40 4.05 -124.73 4 5 2 83 229.287 4 ↓

Analogs

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Popular Name: (2S)-1-[1-(3-pyridylmethyl)imidazol-2-yl]propan-2-amine (2S)-1-[1-(3-pyridylmethyl)imida…

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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) -0.16 4.23 -44.71 3 4 1 58 217.296 4 ↓
Hi High (pH 8-9.5) -0.16 3.88 -8.76 2 4 0 57 216.288 4 ↓
Mid Mid (pH 6-8) -0.16 4.76 -112.34 4 4 2 60 218.304 4 ↓

Analogs

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Popular Name: (2R)-1-[1-(3-pyridylmethyl)imidazol-2-yl]propan-2-amine (2R)-1-[1-(3-pyridylmethyl)imida…

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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) -0.16 4.37 -53.18 3 4 1 58 217.296 4 ↓
Hi High (pH 8-9.5) -0.16 4.08 -9.87 2 4 0 57 216.288 4 ↓
Mid Mid (pH 6-8) -0.16 4.53 -108.43 4 4 2 60 218.304 4 ↓

Analogs

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Popular Name: 3-[[2-[(2S)-2-aminopropyl]imidazol-1-yl]methyl]pyridine-2-carbonitrile 3-[[2-[(2S)-2-aminopropyl]imidaz…

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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) 0.00 4.14 -52.83 3 5 1 82 242.306 4 ↓
Hi High (pH 8-9.5) 0.00 3.88 -14.6 2 5 0 81 241.298 4 ↓
Mid Mid (pH 6-8) 0.00 4.71 -120.05 4 5 2 83 243.314 4 ↓

Analogs

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Popular Name: 3-[[2-[(2R)-2-aminopropyl]imidazol-1-yl]methyl]pyridine-2-carbonitrile 3-[[2-[(2R)-2-aminopropyl]imidaz…

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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) 0.00 4.29 -60.04 3 5 1 82 242.306 4 ↓
Hi High (pH 8-9.5) 0.00 4.01 -11.34 2 5 0 81 241.298 4 ↓
Mid Mid (pH 6-8) 0.00 4.78 -119.44 4 5 2 83 243.314 4 ↓

Analogs

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Popular Name: (2S)-1-[1-(3-pyridylmethyl)imidazol-2-yl]butan-2-amine (2S)-1-[1-(3-pyridylmethyl)imida…

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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) 0.38 5.04 -44.29 3 4 1 58 231.323 5 ↓
Mid Mid (pH 6-8) 0.38 5.61 -113.34 4 4 2 60 232.331 5 ↓

Analogs

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Popular Name: (2R)-1-[1-(3-pyridylmethyl)imidazol-2-yl]butan-2-amine (2R)-1-[1-(3-pyridylmethyl)imida…

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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) 0.38 5.18 -52.86 3 4 1 58 231.323 5 ↓
Mid Mid (pH 6-8) 0.38 5.34 -109.3 4 4 2 60 232.331 5 ↓

Analogs

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Popular Name: 3-[[2-[(2S)-2-aminobutyl]imidazol-1-yl]methyl]pyridine-2-carbonitrile 3-[[2-[(2S)-2-aminobutyl]imidazo…

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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) 0.54 4.95 -52.38 3 5 1 82 256.333 5 ↓
Mid Mid (pH 6-8) 0.54 5.53 -121.47 4 5 2 83 257.341 5 ↓

Analogs

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Popular Name: 3-[[2-[(2R)-2-aminobutyl]imidazol-1-yl]methyl]pyridine-2-carbonitrile 3-[[2-[(2R)-2-aminobutyl]imidazo…

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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) 0.54 5.1 -60.01 3 5 1 82 256.333 5 ↓
Mid Mid (pH 6-8) 0.54 5.6 -120.97 4 5 2 83 257.341 5 ↓

Analogs

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Popular Name: 2-chloro-5-[(2-propylimidazol-1-yl)methyl]pyridine 2-chloro-5-[(2-propylimidazol-1-…

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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) 2.54 7.67 -36.04 1 3 1 32 236.726 4 ↓
Mid Mid (pH 6-8) 2.54 7.38 -10.75 0 3 0 31 235.718 4 ↓

Analogs

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Popular Name: 2-chloro-3-[(2-propylimidazol-1-yl)methyl]pyridine 2-chloro-3-[(2-propylimidazol-1-…

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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) 2.48 7.65 -32.43 1 3 1 32 236.726 4 ↓
Mid Mid (pH 6-8) 2.48 7.07 -11 0 3 0 31 235.718 4 ↓

Analogs

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Popular Name: 5-[(2-propylimidazol-1-yl)methyl]pyridin-2-amine 5-[(2-propylimidazol-1-yl)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) 1.34 5.98 -31.69 3 4 1 58 217.296 4 ↓
Mid Mid (pH 6-8) 1.34 5.7 -10.06 2 4 0 57 216.288 4 ↓
Lo Low (pH 4.5-6) 1.34 6.46 -83.52 4 4 2 59 218.304 4 ↓

Analogs

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Popular Name: 3-[(2-propylimidazol-1-yl)methyl]pyridin-2-amine 3-[(2-propylimidazol-1-yl)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) 1.29 6.14 -32.29 3 4 1 58 217.296 4 ↓
Mid Mid (pH 6-8) 1.29 5.83 -9.83 2 4 0 57 216.288 4 ↓
Lo Low (pH 4.5-6) 1.29 6.62 -83.22 4 4 2 59 218.304 4 ↓

Analogs

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Popular Name: [5-[(2-propylimidazol-1-yl)methyl]-2-pyridyl]hydrazine [5-[(2-propylimidazol-1-yl)methy…

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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) 1.10 5.89 -32.73 4 5 1 70 232.311 5 ↓
Mid Mid (pH 6-8) 1.10 5.6 -11.31 3 5 0 69 231.303 5 ↓
Lo Low (pH 4.5-6) 1.10 6.36 -82.61 5 5 2 71 233.319 5 ↓

Analogs

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Popular Name: [3-[(2-propylimidazol-1-yl)methyl]-2-pyridyl]hydrazine [3-[(2-propylimidazol-1-yl)methy…

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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) 1.05 5.98 -33.91 4 5 1 70 232.311 5 ↓
Mid Mid (pH 6-8) 1.05 5.67 -10.93 3 5 0 69 231.303 5 ↓
Lo Low (pH 4.5-6) 1.05 6.47 -81.89 5 5 2 71 233.319 5 ↓

Analogs

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Popular Name: 2-chloro-5-[(4,5-dichloro-2-methyl-1H-imidazol-1-yl)methyl]pyridine 2-chloro-5-[(4,5-dichloro-2-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) 3.06 6.79 -11.82 0 3 0 31 276.554 2 ↓

Parameters Provided:

ring.id = 48623
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 48623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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