UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S,2R,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) 3.43 8.82 -6.27 1 3 0 38 261.394 2 ↓
Lo Low (pH 4.5-6) 3.43 9.28 -27.32 2 3 1 39 262.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S,2R,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) 3.43 8.19 -6.52 1 3 0 38 261.394 2 ↓
Lo Low (pH 4.5-6) 3.43 8.65 -27.48 2 3 1 39 262.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R,2R,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) 3.43 8.53 -6.45 1 3 0 38 261.394 2 ↓
Lo Low (pH 4.5-6) 3.43 8.99 -27.4 2 3 1 39 262.402 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.43 8.29 -6.48 1 3 0 38 261.394 2 ↓
Lo Low (pH 4.5-6) 3.43 8.75 -27.38 2 3 1 39 262.402 2 ↓

Analogs

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Popular Name: N-[(1S,3R)-3-methylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S,3R)-3-methylcyclohexyl]th…

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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) 3.19 7.76 -6.59 1 3 0 38 247.367 2 ↓
Lo Low (pH 4.5-6) 3.19 8.21 -27.52 2 3 1 39 248.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,3S)-3-methylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S,3S)-3-methylcyclohexyl]th…

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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) 3.19 8.06 -6.5 1 3 0 38 247.367 2 ↓
Lo Low (pH 4.5-6) 3.19 8.52 -27.38 2 3 1 39 248.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3R)-3-methylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R,3R)-3-methylcyclohexyl]th…

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) 3.19 8.06 -6.48 1 3 0 38 247.367 2 ↓
Lo Low (pH 4.5-6) 3.19 8.52 -27.4 2 3 1 39 248.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3S)-3-methylcyclohexyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R,3S)-3-methylcyclohexyl]th…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.19 7.76 -6.59 1 3 0 38 247.367 2 ↓
Lo Low (pH 4.5-6) 3.19 8.21 -27.53 2 3 1 39 248.375 2 ↓

Parameters Provided:

ring.id = 524762
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 = 524762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=524762&filter.purchasability=annotated

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