UCSF
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Analogs

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Popular Name: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-methyl-piperidine-4-carboxylic 1-(6,7-dihydro-5H-cyclopenta[d]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) 1.38 8.94 -66.69 1 5 0 70 261.325 2 ↓
Mid Mid (pH 6-8) 1.38 8.51 -52.71 0 5 -1 69 260.317 2 ↓

Analogs

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Popular Name: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-ethyl-piperidine-4-carboxylic 1-(6,7-dihydro-5H-cyclopenta[d]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) 1.71 9.44 -66.2 1 5 0 70 275.352 3 ↓
Mid Mid (pH 6-8) 1.71 9 -52.32 0 5 -1 69 274.344 3 ↓
Lo Low (pH 4.5-6) 1.71 7.58 -35.99 2 5 1 68 276.36 3 ↓

Analogs

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Popular Name: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-propyl-piperidine-4-carboxylic 1-(6,7-dihydro-5H-cyclopenta[d]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) 2.27 10.16 -66.37 1 5 0 70 289.379 4 ↓
Mid Mid (pH 6-8) 2.27 9.73 -52.47 0 5 -1 69 288.371 4 ↓
Lo Low (pH 4.5-6) 2.27 8.34 -35.99 2 5 1 68 290.387 4 ↓

Analogs

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Popular Name: (3S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methyl-piperidine-3-carboxylic (3S)-1-(6,7-dihydro-5H-cyclopent…

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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) 1.38 8.9 -48.62 0 5 -1 69 260.317 2 ↓
Mid Mid (pH 6-8) 1.38 9.34 -61.21 1 5 0 70 261.325 2 ↓

Analogs

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Popular Name: (3R)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methyl-piperidine-3-carboxylic (3R)-1-(6,7-dihydro-5H-cyclopent…

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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) 1.38 8.88 -48.74 0 5 -1 69 260.317 2 ↓
Mid Mid (pH 6-8) 1.38 9.31 -61.26 1 5 0 70 261.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethyl-piperidine-3-carboxylic (3S)-1-(6,7-dihydro-5H-cyclopent…

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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) 1.71 9.41 -47.7 0 5 -1 69 274.344 3 ↓
Mid Mid (pH 6-8) 1.71 9.85 -60.02 1 5 0 70 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-ethyl-piperidine-3-carboxylic (3R)-1-(6,7-dihydro-5H-cyclopent…

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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) 1.71 9.7 -55.26 0 5 -1 69 274.344 3 ↓
Mid Mid (pH 6-8) 1.71 10.13 -51.32 1 5 0 70 275.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-propyl-piperidine-3-carboxylic (3S)-1-(6,7-dihydro-5H-cyclopent…

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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) 2.27 10.16 -48.23 0 5 -1 69 288.371 4 ↓
Mid Mid (pH 6-8) 2.27 10.59 -60.68 1 5 0 70 289.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-propyl-piperidine-3-carboxylic (3R)-1-(6,7-dihydro-5H-cyclopent…

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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) 2.27 10.46 -55.68 0 5 -1 69 288.371 4 ↓
Mid Mid (pH 6-8) 2.27 10.9 -51.39 1 5 0 70 289.379 4 ↓

Analogs

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Popular Name: 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidyl]-N-methyl-ethanamine 2-[1-(6,7-dihydro-5H-cyclopenta[…

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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) 2.12 8.63 -77.2 3 4 2 47 262.401 4 ↓
Mid Mid (pH 6-8) 2.12 8.19 -43.17 2 4 1 46 261.393 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-(6,7-dihydro-5H-cyclop…

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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) 2.06 7.67 -40.15 2 4 1 46 261.393 4 ↓
Mid Mid (pH 6-8) 2.06 8.1 -88.13 3 4 2 47 262.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-(6,7-dihydro-5H-cyclop…

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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) 2.06 7.66 -40.19 2 4 1 46 261.393 4 ↓
Mid Mid (pH 6-8) 2.06 8.1 -87.82 3 4 2 47 262.401 4 ↓

Parameters Provided:

ring.id = 288563
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 = 288563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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