UCSF
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Analogs

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Popular Name: 4,6-dimethoxy-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]-1,3,5-triazin-2-amine 4,6-dimethoxy-N-[(1S)-1-methyl-2…

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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) 2.23 2.49 -38.5 2 7 1 74 268.341 6 ↓
Hi High (pH 8-9.5) 2.23 -0.04 -7.2 1 7 0 72 267.333 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethoxy-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]-1,3,5-triazin-2-amine 4,6-dimethoxy-N-[(1R)-1-methyl-2…

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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) 2.23 2.75 -38.8 2 7 1 74 268.341 6 ↓
Hi High (pH 8-9.5) 2.23 0.31 -7.21 1 7 0 72 267.333 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethoxy-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazin-2-amine 4,6-dimethoxy-N-(2-pyrrolidin-1-…

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) 1.90 1.28 -40.25 2 7 1 74 254.314 6 ↓
Hi High (pH 8-9.5) 1.90 -1.09 -7.18 1 7 0 72 253.306 6 ↓

Parameters Provided:

ring.id = 217116
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 = 217116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=217116&filter.purchasability=annotated

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