UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S,5R,6R)-6-(4-amino-5-iodo-pyrrolo[3,2-e]pyrimidin-7-yl)-7-oxaspiro[2.4]heptane-4,5-diol (4S,5R,6R)-6-(4-amino-5-iodo-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 600 0.44 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 600 0.44 Binding ≤ 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) 0.20 1.55 -6.43 4 7 0 106 388.165 1 ↓
Lo Low (pH 4.5-6) 0.20 1.95 -31.55 5 7 1 108 389.173 1 ↓
Lo Low (pH 4.5-6) 0.20 -2.37 -31.72 5 7 1 108 389.173 1 ↓

Analogs

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Popular Name: (4S,5R,6R)-6-[4-[(4-fluorophenyl)amino]-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-7-oxaspiro[2.4]heptan (4S,5R,6R)-6-[4-[(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 0.3 0.42 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 0.3 0.42 Binding ≤ 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) 3.59 9.3 -8.35 3 7 0 92 432.455 4 ↓

Parameters Provided:

ring.id = 222296
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 = 222296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222296&filter.purchasability=annotated

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