UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44685735
44685735
44685738
44685738
44685740
44685740
44685743
44685743
44685746
44685746

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Popular Name: (1R)-1-[(3S)-1-propyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-[(3S)-1-propyl-3-piperidy…

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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 8.44 -77.37 3 3 2 21 269.477 7 ↓
Lo Low (pH 4.5-6) 2.54 9.51 -188.69 4 3 3 25 270.485 7 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-propyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-[(3R)-1-propyl-3-piperidy…

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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 8.59 -77.15 3 3 2 21 269.477 7 ↓
Lo Low (pH 4.5-6) 2.54 9.58 -187.44 4 3 3 25 270.485 7 ↓

Analogs

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Popular Name: (1R)-1-[(3S)-1-ethyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-[(3S)-1-ethyl-3-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) 2.04 7.69 -76.44 3 3 2 21 255.45 6 ↓
Lo Low (pH 4.5-6) 2.04 8.78 -186.91 4 3 3 25 256.458 6 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-ethyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-[(3R)-1-ethyl-3-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) 2.04 7.83 -76.21 3 3 2 21 255.45 6 ↓
Lo Low (pH 4.5-6) 2.04 8.83 -185.63 4 3 3 25 256.458 6 ↓

Analogs

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Popular Name: (1S)-1-[(3R)-1-methyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1S)-1-[(3R)-1-methyl-3-piperidy…

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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) 1.66 7.1 -78.08 3 3 2 21 241.423 5 ↓
Lo Low (pH 4.5-6) 1.66 8.15 -185.69 4 3 3 25 242.431 5 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-methyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-[(3R)-1-methyl-3-piperidy…

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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) 1.66 7.19 -76.67 3 3 2 21 241.423 5 ↓
Lo Low (pH 4.5-6) 1.66 8.18 -184.5 4 3 3 25 242.431 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(3S)-1-methyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1S)-1-[(3S)-1-methyl-3-piperidy…

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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) 1.66 7.04 -77.35 3 3 2 21 241.423 5 ↓
Lo Low (pH 4.5-6) 1.66 8.23 -184.61 4 3 3 25 242.431 5 ↓

Analogs

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Popular Name: (1R)-1-[(3S)-1-methyl-3-piperidyl]-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-[(3S)-1-methyl-3-piperidy…

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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) 1.66 7.04 -76.91 3 3 2 21 241.423 5 ↓
Lo Low (pH 4.5-6) 1.66 8.12 -185.88 4 3 3 25 242.431 5 ↓

Analogs

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Popular Name: (2R)-N-[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]-3-methyl-2-pyrrolidin-1-yl-butan-1-amine (2R)-N-[(1R)-1-[(3S)-1-ethyl-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) 3.15 10.25 -76.16 3 3 2 21 297.531 7 ↓
Mid Mid (pH 6-8) 3.15 10.8 -188.63 4 3 3 25 298.539 7 ↓
Mid Mid (pH 6-8) 3.15 8.88 -99.81 3 3 2 24 297.531 7 ↓

Analogs

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Popular Name: (2R)-N-[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]-3-methyl-2-pyrrolidin-1-yl-butan-1-amine (2R)-N-[(1R)-1-[(3R)-1-ethyl-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) 3.15 10.5 -76.45 3 3 2 21 297.531 7 ↓
Mid Mid (pH 6-8) 3.15 11 -188.22 4 3 3 25 298.539 7 ↓
Mid Mid (pH 6-8) 3.15 9.06 -98.95 3 3 2 24 297.531 7 ↓

Analogs

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Popular Name: (2S)-3-methyl-N-[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-2-pyrrolidin-1-yl-butan-1-amine (2S)-3-methyl-N-[(1S)-1-[(3R)-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) 2.77 10.02 -77.58 3 3 2 21 283.504 6 ↓
Hi High (pH 8-9.5) 2.77 7.61 -28.86 2 3 1 20 282.496 6 ↓
Hi High (pH 8-9.5) 2.77 5.9 -35.11 2 3 1 23 282.496 6 ↓

Analogs

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Popular Name: (2R)-3-methyl-N-[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-2-pyrrolidin-1-yl-butan-1-amine (2R)-3-methyl-N-[(1S)-1-[(3R)-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) 2.77 9.71 -79.33 3 3 2 21 283.504 6 ↓
Hi High (pH 8-9.5) 2.77 5.68 -33.61 2 3 1 23 282.496 6 ↓
Hi High (pH 8-9.5) 2.77 6.31 -30.34 2 3 1 20 282.496 6 ↓

Analogs

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Popular Name: (2S)-3-methyl-N-[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-2-pyrrolidin-1-yl-butan-1-amine (2S)-3-methyl-N-[(1R)-1-[(3R)-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) 2.77 9.74 -77.22 3 3 2 21 283.504 6 ↓
Hi High (pH 8-9.5) 2.77 5.73 -35.39 2 3 1 23 282.496 6 ↓
Hi High (pH 8-9.5) 2.77 7.55 -29.19 2 3 1 20 282.496 6 ↓

Analogs

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Popular Name: (2R)-3-methyl-N-[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-2-pyrrolidin-1-yl-butan-1-amine (2R)-3-methyl-N-[(1R)-1-[(3R)-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) 2.77 9.84 -76.87 3 3 2 21 283.504 6 ↓
Hi High (pH 8-9.5) 2.77 7.17 -29.33 2 3 1 20 282.496 6 ↓
Hi High (pH 8-9.5) 2.77 5.53 -34.82 2 3 1 23 282.496 6 ↓

Parameters Provided:

ring.id = 549257
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 = 549257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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