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Analogs

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Popular Name: 7-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1R,2S,4S)-2,4-dimethylcycloh…

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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) 2.98 10.05 -5.89 2 4 0 57 272.396 1 ↓
Lo Low (pH 4.5-6) 2.98 10.05 -22.45 3 4 1 58 273.404 1 ↓

Analogs

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Popular Name: 7-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1S,2S,4S)-2,4-dimethylcycloh…

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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) 2.98 10.02 -8.02 2 4 0 57 272.396 1 ↓
Lo Low (pH 4.5-6) 2.98 10.4 -25.69 3 4 1 58 273.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1R,2S,4R)-2,4-dimethylcycloh…

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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) 2.98 9.68 -7.17 2 4 0 57 272.396 1 ↓
Lo Low (pH 4.5-6) 2.98 10.18 -25.89 3 4 1 58 273.404 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1S,2S,4R)-2,4-dimethylcycloh…

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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) 2.98 9.8 -7.71 2 4 0 57 272.396 1 ↓
Lo Low (pH 4.5-6) 2.98 10.23 -25.06 3 4 1 58 273.404 1 ↓

Analogs

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Popular Name: 7-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1R,2S,4S)-2,4-dimethylcycloh…

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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) 3.06 9.99 -7.21 2 4 0 57 286.423 1 ↓
Mid Mid (pH 6-8) 3.06 10.04 -22.53 3 4 1 58 287.431 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1S,2S,4S)-2,4-dimethylcycloh…

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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) 3.06 9.98 -8.62 2 4 0 57 286.423 1 ↓
Mid Mid (pH 6-8) 3.06 10.31 -22.72 3 4 1 58 287.431 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1R,2S,4R)-2,4-dimethylcycloh…

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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) 3.06 9.62 -7.77 2 4 0 57 286.423 1 ↓
Mid Mid (pH 6-8) 3.06 10.08 -22.94 3 4 1 58 287.431 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1S,2S,4R)-2,4-dimethylcyclohexyl]-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1S,2S,4R)-2,4-dimethylcycloh…

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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) 3.06 9.76 -8.24 2 4 0 57 286.423 1 ↓
Mid Mid (pH 6-8) 3.06 10.14 -22.22 3 4 1 58 287.431 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-7-(4-propylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine 5,6-dimethyl-7-(4-propylcyclohex…

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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) 3.75 10.38 -7.8 2 4 0 57 286.423 3 ↓
Lo Low (pH 4.5-6) 3.75 10.89 -26.28 3 4 1 58 287.431 3 ↓

Parameters Provided:

ring.id = 524921
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 = 524921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=524921&filter.purchasability=annotated

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