UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 3.48 10.05 -8.22 2 4 0 57 272.396 2 ↓
Lo Low (pH 4.5-6) 3.48 10.44 -26.26 3 4 1 58 273.404 2 ↓

Analogs

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

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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) 3.48 10.05 -8.25 2 4 0 57 272.396 2 ↓
Lo Low (pH 4.5-6) 3.48 10.44 -26.31 3 4 1 58 273.404 2 ↓

Analogs

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

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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) 3.56 10.01 -8.81 2 4 0 57 286.423 2 ↓
Lo Low (pH 4.5-6) 3.56 10.38 -23.46 3 4 1 58 287.431 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.56 10.01 -8.81 2 4 0 57 286.423 2 ↓
Lo Low (pH 4.5-6) 3.56 10.33 -23.38 3 4 1 58 287.431 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.98 10.96 -8.12 2 4 0 57 286.423 3 ↓
Lo Low (pH 4.5-6) 3.98 11.36 -26.19 3 4 1 58 287.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 3.98 10.98 -8.02 2 4 0 57 286.423 3 ↓
Lo Low (pH 4.5-6) 3.98 11.38 -26.22 3 4 1 58 287.431 3 ↓

Parameters Provided:

ring.id = 221750
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 = 221750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221750&filter.purchasability=annotated

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