UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34993501
34993501
34993520
34993520
36723143
36723143
37100815
37100815
37100816
37100816

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Popular Name: (1R)-1-(3-pyridyl)-N-[(1S)-1-(3-pyridyl)ethyl]ethanamine (1R)-1-(3-pyridyl)-N-[(1S)-1-(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) 1.54 5.83 -41.87 2 3 1 42 228.319 4 ↓
Hi High (pH 8-9.5) 1.54 4.84 -5.78 1 3 0 38 227.311 4 ↓
Lo Low (pH 4.5-6) 1.54 6.46 -105.6 3 3 2 44 229.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-pyridyl)-N-[(1S)-1-(3-pyridyl)ethyl]ethanamine (1S)-1-(3-pyridyl)-N-[(1S)-1-(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) 1.54 6.07 -44.21 2 3 1 42 228.319 4 ↓
Hi High (pH 8-9.5) 1.54 4.98 -6.69 1 3 0 38 227.311 4 ↓
Lo Low (pH 4.5-6) 1.54 6.52 -108.45 3 3 2 44 229.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-pyridyl)-N-[(1R)-1-(3-pyridyl)ethyl]ethanamine (1R)-1-(3-pyridyl)-N-[(1R)-1-(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) 1.54 6.09 -44.2 2 3 1 42 228.319 4 ↓
Hi High (pH 8-9.5) 1.54 4.99 -6.71 1 3 0 38 227.311 4 ↓
Lo Low (pH 4.5-6) 1.54 6.54 -108.49 3 3 2 44 229.327 4 ↓

Analogs

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Popular Name: (2S)-2-[3-pyridylmethyl-[[6-(trifluoromethyl)-3-pyridyl]methyl]amino]butan-1-ol (2S)-2-[3-pyridylmethyl-[[6-(tri…

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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) 1.87 4.24 -9.35 1 4 0 49 339.361 8 ↓
Mid Mid (pH 6-8) 1.87 5.88 -47.21 2 4 1 50 340.369 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[3-pyridylmethyl-[[6-(trifluoromethyl)-3-pyridyl]methyl]amino]butan-1-ol (2R)-2-[3-pyridylmethyl-[[6-(tri…

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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) 1.87 3.24 -10.48 1 4 0 49 339.361 8 ↓
Mid Mid (pH 6-8) 1.87 5.79 -45.78 2 4 1 50 340.369 8 ↓

Analogs

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Popular Name: (1R)-N-[(1S)-1-(3-pyridyl)ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[(1S)-1-(3-pyridyl)ethyl]…

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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) 2.74 7.55 -39.85 2 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 2.74 7.58 -7.91 1 3 0 38 269.392 4 ↓
Mid Mid (pH 6-8) 2.74 7.93 -95.54 3 3 2 44 271.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(3-pyridyl)ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[(1S)-1-(3-pyridyl)ethyl]…

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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) 2.74 7.66 -42.43 2 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 2.74 7.31 -6.37 1 3 0 38 269.392 4 ↓
Mid Mid (pH 6-8) 2.74 8.04 -95.19 3 3 2 44 271.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-(3-pyridyl)ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[(1R)-1-(3-pyridyl)ethyl]…

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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) 2.74 7.67 -41.52 2 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 2.74 7.41 -7.38 1 3 0 38 269.392 4 ↓
Mid Mid (pH 6-8) 2.74 8.05 -95.95 3 3 2 44 271.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(3-pyridyl)ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[(1R)-1-(3-pyridyl)ethyl]…

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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) 2.74 7.51 -40.63 2 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 2.74 7.09 -6.15 1 3 0 38 269.392 4 ↓
Mid Mid (pH 6-8) 2.74 7.89 -95.36 3 3 2 44 271.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(3-pyridylmethyl)-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-(3-pyridylmethyl)-1-(2,4,…

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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) 2.18 7.08 -45.69 2 3 1 42 256.373 4 ↓
Mid Mid (pH 6-8) 2.18 7.12 -27.23 2 3 1 39 256.373 4 ↓
Mid Mid (pH 6-8) 2.18 7.46 -100.12 3 3 2 44 257.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(3-pyridylmethyl)-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-(3-pyridylmethyl)-1-(2,4,…

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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) 2.18 7.06 -46.23 2 3 1 42 256.373 4 ↓
Mid Mid (pH 6-8) 2.18 6.86 -29.89 2 3 1 39 256.373 4 ↓
Mid Mid (pH 6-8) 2.18 7.44 -99.22 3 3 2 44 257.381 4 ↓

Analogs

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Popular Name: (1R)-N-[(6-methoxy-3-pyridyl)methyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[(6-methoxy-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) 2.58 5.55 -48.61 2 4 1 52 286.399 5 ↓
Mid Mid (pH 6-8) 2.58 5.59 -29.03 2 4 1 48 286.399 5 ↓
Mid Mid (pH 6-8) 2.58 5.93 -103.58 3 4 2 53 287.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(6-methoxy-3-pyridyl)methyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[(6-methoxy-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) 2.58 5.54 -49.35 2 4 1 52 286.399 5 ↓
Mid Mid (pH 6-8) 2.58 5.34 -31.17 2 4 1 48 286.399 5 ↓
Mid Mid (pH 6-8) 2.58 5.92 -102.76 3 4 2 53 287.407 5 ↓

Parameters Provided:

ring.id = 25072
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 = 25072 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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