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Analogs

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Popular Name: N-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-N-ethyl-cyclopropanamine N-[(4-chloro-5,6-dimethyl-thieno…

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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) 3.35 8.33 -31.62 1 3 1 30 296.847 4 ↓
Hi High (pH 8-9.5) 3.35 6.41 -5.93 0 3 0 29 295.839 4 ↓

Analogs

3445989
3445989
3335147
3335147

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Popular Name: N-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-cyclopropanamine N-[(4-chloro-5,6-dimethyl-thieno…

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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) 2.97 8.06 -30.34 1 3 1 30 282.82 3 ↓
Hi High (pH 8-9.5) 2.97 5.61 -5.95 0 3 0 29 281.812 3 ↓

Analogs

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Popular Name: N-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl]-N-propyl-cyclopropanamine N-[(4-chloro-5,6-dimethyl-thieno…

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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) 3.85 9.08 -31.82 1 3 1 30 310.874 5 ↓
Hi High (pH 8-9.5) 3.85 7.15 -5.66 0 3 0 29 309.866 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chloro-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methyl-cyclopropyl-amino]ethanol 2-[(4-chloro-5,6-dimethyl-thieno…

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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) 2.34 5.06 -32.29 2 4 1 50 312.846 5 ↓
Hi High (pH 8-9.5) 2.34 3.06 -8.6 1 4 0 49 311.838 5 ↓

Parameters Provided:

ring.id = 137999
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 = 137999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137999&filter.purchasability=annotated

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