UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]thieno[3,2-d]pyrimidine 4-[(3S)-4-(2-ethoxyethyl)-3-meth…

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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) 2.10 8.13 -39.86 1 5 1 43 307.443 5 ↓
Mid Mid (pH 6-8) 2.10 5.97 -8.25 0 5 0 41 306.435 5 ↓

Analogs

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Popular Name: 4-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]thieno[3,2-d]pyrimidine 4-[(3R)-4-(2-methoxyethyl)-3-met…

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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) 1.73 5.36 -8.15 0 5 0 41 292.408 4 ↓
Mid Mid (pH 6-8) 1.73 7.49 -39.9 1 5 1 43 293.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]thieno[3,2-d]pyrimidine 4-[(3S)-4-(2-methoxyethyl)-3-met…

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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) 1.73 4.98 -8.39 0 5 0 41 292.408 4 ↓
Mid Mid (pH 6-8) 1.73 7.17 -39.69 1 5 1 43 293.416 4 ↓

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Popular Name: methyl methyl

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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) 1.28 5.52 -10.61 0 6 0 59 292.364 4 ↓
Lo Low (pH 4.5-6) 1.28 8.11 -88.34 2 6 2 61 294.38 4 ↓
Lo Low (pH 4.5-6) 1.28 7.66 -48.35 1 6 1 60 293.372 4 ↓

Parameters Provided:

ring.id = 411737
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 = 411737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=411737&filter.purchasability=annotated

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