UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

51183297
51183297
51183298
51183298
51183299
51183299
51183300
51183300

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Popular Name: (2S)-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]-2-[(2R)-2-methyl-1-piperidyl]ethanamine (2S)-2-[5-[(1R,2S)-2-methylcyclo…

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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) 2.42 7.97 -121.93 4 3 2 45 264.413 4 ↓
Mid Mid (pH 6-8) 2.42 7.51 -26.05 3 3 1 44 263.405 4 ↓

Analogs

51183297
51183297
51183298
51183298
51183299
51183299
51183300
51183300

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]-2-[(2S)-2-methyl-1-piperidyl]ethanamine (2S)-2-[5-[(1R,2S)-2-methylcyclo…

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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) 2.42 8.12 -116.89 4 3 2 45 264.413 4 ↓
Mid Mid (pH 6-8) 2.42 8.09 -25.78 3 3 1 44 263.405 4 ↓

Analogs

51183297
51183297
51183298
51183298
51183299
51183299
51183300
51183300

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2R)-2-ethyl-1-piperidyl]-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]ethanamine (2S)-2-[(2R)-2-ethyl-1-piperidyl…

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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) 2.96 8.57 -123.76 4 3 2 45 278.44 5 ↓
Mid Mid (pH 6-8) 2.96 8.09 -26.16 3 3 1 44 277.432 5 ↓

Analogs

51183297
51183297
51183298
51183298
51183299
51183299
51183300
51183300

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2S)-2-ethyl-1-piperidyl]-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]ethanamine (2S)-2-[(2S)-2-ethyl-1-piperidyl…

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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) 2.96 8.7 -117.73 4 3 2 45 278.44 5 ↓
Mid Mid (pH 6-8) 2.96 8.65 -25.72 3 3 1 44 277.432 5 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]ethanamine (2S)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.08 8.83 -119.42 4 3 2 45 292.467 5 ↓
Mid Mid (pH 6-8) 3.08 8.47 -28.68 3 3 1 44 291.459 5 ↓
Mid Mid (pH 6-8) 3.08 7.05 -44.6 3 3 1 44 291.459 5 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]ethanamine (2R)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.08 8.83 -118.9 4 3 2 45 292.467 5 ↓
Mid Mid (pH 6-8) 3.08 8.82 -28.89 3 3 1 44 291.459 5 ↓
Mid Mid (pH 6-8) 3.08 7.29 -39.83 3 3 1 44 291.459 5 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-2-[5-[(1S,2S)-2-methylcyclopropyl]-2-furyl]ethanamine (2S)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.08 8.85 -118.46 4 3 2 45 292.467 5 ↓
Mid Mid (pH 6-8) 3.08 8.47 -28.59 3 3 1 44 291.459 5 ↓
Mid Mid (pH 6-8) 3.08 7.08 -44.38 3 3 1 44 291.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-2-[5-[(1S,2S)-2-methylcyclopropyl]-2-furyl]ethanamine (2R)-2-(4-ethyl-4-methyl-1-piper…

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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) 3.08 8.85 -118.81 4 3 2 45 292.467 5 ↓
Mid Mid (pH 6-8) 3.08 7.08 -44.31 3 3 1 44 291.459 5 ↓
Mid Mid (pH 6-8) 3.08 8.48 -32.23 3 3 1 44 291.459 5 ↓

Analogs

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Popular Name: N-methyl-2-[1-[[5-[(1S,2R)-2-methylcyclopropyl]-2-furyl]methyl]-4-piperidyl]ethanamine N-methyl-2-[1-[[5-[(1S,2R)-2-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) 3.21 10.11 -91.47 3 3 2 34 278.44 6 ↓

Analogs

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Popular Name: N-methyl-2-[1-[[5-[(1S,2S)-2-methylcyclopropyl]-2-furyl]methyl]-4-piperidyl]ethanamine N-methyl-2-[1-[[5-[(1S,2S)-2-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) 3.21 10.13 -91.12 3 3 2 34 278.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-[[5-[(1R,2R)-2-methylcyclopropyl]-2-furyl]methyl]-4-piperidyl]ethanamine N-methyl-2-[1-[[5-[(1R,2R)-2-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) 3.21 10.13 -91.09 3 3 2 34 278.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-[[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]methyl]-4-piperidyl]ethanamine N-methyl-2-[1-[[5-[(1R,2S)-2-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) 3.21 10.01 -90.84 3 3 2 34 278.44 6 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-[[5-[(1S,2R)-2-methylcyclopropyl]-2-furyl]methyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[[5-[(1S,2R)-…

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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) 3.15 9.93 -104.53 3 3 2 34 278.44 6 ↓
Mid Mid (pH 6-8) 3.15 7.76 -42.92 2 3 1 33 277.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-[[5-[(1S,2S)-2-methylcyclopropyl]-2-furyl]methyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[[5-[(1S,2S)-…

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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) 3.15 9.95 -104.31 3 3 2 34 278.44 6 ↓
Mid Mid (pH 6-8) 3.15 7.78 -43.27 2 3 1 33 277.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-[[5-[(1R,2R)-2-methylcyclopropyl]-2-furyl]methyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[[5-[(1R,2R)-…

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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) 3.15 9.95 -104.25 3 3 2 34 278.44 6 ↓
Mid Mid (pH 6-8) 3.15 7.77 -43.22 2 3 1 33 277.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-[[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]methyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[[5-[(1R,2S)-…

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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) 3.15 9.93 -104.32 3 3 2 34 278.44 6 ↓
Mid Mid (pH 6-8) 3.15 7.76 -43.1 2 3 1 33 277.432 6 ↓

Parameters Provided:

ring.id = 122645
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 = 122645 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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