UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiazol-2-ylpurin-9-yl)tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-(hydroxymethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2730 0.34 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 6300 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2730 0.34 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 6300 0.32 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) -0.54 -2.23 -18.04 3 9 0 126 335.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-methylthiazol-2-yl)purin-9-yl]tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-(hydroxymethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 6000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 6000 0.30 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) -0.32 -1.5 -18.49 3 9 0 126 349.372 3 ↓

Parameters Provided:

ring.id = 221911
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 = 221911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221911&filter.purchasability=annotated

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