UCSF
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Analogs

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Popular Name: (2S)-1-[4-[[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[methyl(thieno[3,2-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) 2.06 7.23 -39.12 2 5 1 54 321.47 5 ↓
Lo Low (pH 4.5-6) 2.06 7.68 -75.87 3 5 2 55 322.478 5 ↓

Analogs

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Popular Name: (2R)-1-[4-[[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[methyl(thieno[3,2-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) 2.06 7.25 -39.03 2 5 1 54 321.47 5 ↓
Lo Low (pH 4.5-6) 2.06 7.71 -75.65 3 5 2 55 322.478 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[methyl(thieno[3,2-d]pyrimidin-4-yl)amino]methyl]-1-piperidyl]ethanol 2-[4-[[methyl(thieno[3,2-d]pyrim…

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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) 1.69 6.45 -39.16 2 5 1 54 307.443 5 ↓
Lo Low (pH 4.5-6) 1.69 6.91 -75.5 3 5 2 55 308.451 5 ↓

Parameters Provided:

ring.id = 461752
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 = 461752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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