UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-1-[1-(7H-purin-6-yl)-4-piperidyl]methanamine N-methyl-1-[1-(7H-purin-6-yl)-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) 1.41 7.33 -48.08 3 6 1 74 247.326 3 ↓

Analogs

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Popular Name: N-[[1-(7H-purin-6-yl)-4-piperidyl]methyl]ethanamine N-[[1-(7H-purin-6-yl)-4-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) 1.44 8.2 -47.15 3 6 1 74 261.353 4 ↓

Analogs

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Popular Name: N-[[1-(7H-purin-6-yl)-4-piperidyl]methyl]propan-1-amine N-[[1-(7H-purin-6-yl)-4-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) 1.94 8.95 -48.16 3 6 1 74 275.38 5 ↓

Analogs

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Popular Name: N-[[1-(7H-purin-6-yl)-4-piperidyl]methyl]propan-2-amine N-[[1-(7H-purin-6-yl)-4-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) 2.09 8.71 -45.96 3 6 1 74 275.38 4 ↓

Analogs

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Popular Name: 4-methyl-1-(7H-purin-6-yl)piperidine-4-carboxylic 4-methyl-1-(7H-purin-6-yl)piperi…

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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) 1.12 8.24 -53.62 1 7 -1 98 260.277 2 ↓

Analogs

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Popular Name: 4-ethyl-1-(7H-purin-6-yl)piperidine-4-carboxylic 4-ethyl-1-(7H-purin-6-yl)piperid…

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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) 1.45 8.7 -52.73 1 7 -1 98 274.304 3 ↓
Lo Low (pH 4.5-6) 1.45 6.88 -12.83 2 7 0 95 275.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-propyl-1-(7H-purin-6-yl)piperidine-4-carboxylic 4-propyl-1-(7H-purin-6-yl)piperi…

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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) 2.01 9.47 -53.1 1 7 -1 98 288.331 4 ↓
Lo Low (pH 4.5-6) 2.01 7.64 -12.7 2 7 0 95 289.339 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(7H-purin-6-yl)piperidine-3-carboxylic (3S)-3-methyl-1-(7H-purin-6-yl)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) 1.12 8.63 -53.2 1 7 -1 98 260.277 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(7H-purin-6-yl)piperidine-3-carboxylic (3R)-3-methyl-1-(7H-purin-6-yl)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) 1.12 8.6 -53.17 1 7 -1 98 260.277 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(7H-purin-6-yl)piperidine-3-carboxylic (3S)-3-ethyl-1-(7H-purin-6-yl)pi…

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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) 1.45 9.13 -52.52 1 7 -1 98 274.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(7H-purin-6-yl)piperidine-3-carboxylic (3R)-3-ethyl-1-(7H-purin-6-yl)pi…

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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) 1.45 9.01 -56.35 1 7 -1 98 274.304 3 ↓

Analogs

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Popular Name: (3S)-3-propyl-1-(7H-purin-6-yl)piperidine-3-carboxylic (3S)-3-propyl-1-(7H-purin-6-yl)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) 2.01 9.87 -52.87 1 7 -1 98 288.331 4 ↓

Analogs

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Popular Name: (3R)-3-propyl-1-(7H-purin-6-yl)piperidine-3-carboxylic (3R)-3-propyl-1-(7H-purin-6-yl)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) 2.01 9.78 -56.72 1 7 -1 98 288.331 4 ↓

Analogs

8623072
8623072

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Popular Name: N-methyl-2-[1-(7H-purin-6-yl)-4-piperidyl]ethanamine N-methyl-2-[1-(7H-purin-6-yl)-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) 1.87 7.93 -47.38 3 6 1 74 261.353 4 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-(7H-purin-6-yl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(7H-purin-6-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) 1.80 6.52 -41.86 3 6 1 74 261.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-(7H-purin-6-yl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(7H-purin-6-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) 1.80 6.51 -41.84 3 6 1 74 261.353 4 ↓

Analogs

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Popular Name: (3S,4R)-1-(2-amino-9H-purin-6-yl)-3-isobutyl-4-methyl-piperidin-4-ol (3S,4R)-1-(2-amino-9H-purin-6-yl…

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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) 2.62 6.59 -10.69 4 7 0 104 304.398 3 ↓
Lo Low (pH 4.5-6) 2.62 6.18 -30.08 5 7 1 105 305.406 3 ↓

Analogs

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Popular Name: 1-(9H-purin-6-yl)piperidine-4-carboxylic acid 1-(9H-purin-6-yl)piperidine-4-ca…

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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) 0.87 7.93 -52.36 1 7 -1 98 246.25 2 ↓

Parameters Provided:

ring.id = 109302
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 = 109302 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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