UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanyl-7,8-dihydropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-y [[(2R,3R,4S,5R)-5-(6-amino-2-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.21 Functional ≤ 10μM

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) -2.67 -3.66 -386.52 5 18 -4 288 551.26 9 ↓
Mid Mid (pH 6-8) -2.67 -3.31 -349.44 6 18 -3 289 552.268 9 ↓
Mid Mid (pH 6-8) -2.67 -4.82 -248.89 6 18 -3 285 552.268 9 ↓

Analogs

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Popular Name: 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile 6-(benzylamino)-9-[[3-(trifluoro…

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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) 3.60 11.02 -9.27 2 6 0 77 410.403 6 ↓

Analogs

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Popular Name: 9-benzyl-6-(phenethylamino)-7,8-dihydropurine-2-carbonitrile 9-benzyl-6-(phenethylamino)-7,8-…

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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) 3.13 10.78 -11.82 2 6 0 77 356.433 6 ↓

Analogs

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Popular Name: 6-(phenethylamino)-9-(3-pyridyl)-7,8-dihydropurine-2-carbonitrile 6-(phenethylamino)-9-(3-pyridyl)…

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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) 2.36 8.6 -15.54 2 7 0 90 343.394 5 ↓
Lo Low (pH 4.5-6) 2.36 9.05 -45.2 3 7 1 91 344.402 5 ↓

Parameters Provided:

ring.id = 367093
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 = 367093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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