UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39053817
39053817

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Popular Name: (6S)-6H-purin-6-amine (6S)-6H-purin-6-amine

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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) -0.64 -0.9 -7.38 2 5 0 77 135.13 0 ↓

Analogs

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Popular Name: (6S)-N6-[4-(trifluoromethyl)phenyl]-6H-purine-2,6-diamine (6S)-N6-[4-(trifluoromethyl)phen…

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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) 1.80 4.86 -13.97 3 6 0 88 294.24 3 ↓
Mid Mid (pH 6-8) 1.80 4.86 -35.86 4 6 1 90 295.248 3 ↓
Lo Low (pH 4.5-6) 1.93 4.9 -39.71 4 6 1 88 295.248 3 ↓

Analogs

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Popular Name: (4S)-4-[(1S,8aR)-1-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4H-pyrazolo[3,4-d]py (4S)-4-[(1S,8aR)-1-methyl-3,4,6,…

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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) 0.14 3.25 -81.7 4 7 2 86 275.36 1 ↓
Ref Reference (pH 7) 0.28 3.83 -84.17 4 7 2 83 275.36 1 ↓
Hi High (pH 8-9.5) 0.28 1.66 -6.9 2 7 0 81 273.344 1 ↓

Parameters Provided:

ring.id = 100296
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 = 100296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100296&filter.purchasability=annotated

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