UCSF
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Analogs

40753129
40753129

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Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyphenyl)purin-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 250 0.36 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 7600 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1500 0.31 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 4300 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 250 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 4300 0.29 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 7600 0.28 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1500 0.31 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) 0.46 -0.1 -16.45 3 9 0 123 358.354 4 ↓

Analogs

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

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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 750 0.34 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 6300 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4500 0.30 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2700 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 700 0.34 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 2500 0.31 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 6300 0.29 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 4500 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) 0.57 0.66 -14.85 3 8 0 114 346.318 3 ↓

Analogs

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

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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 900 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 900 0.34 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 5000 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) 1.08 1.11 -14.6 3 8 0 114 362.773 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-hydroxyphenyl)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 1250 0.33 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 7600 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 1250 0.33 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 7600 0.29 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 5000 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) -0.07 -2.22 -16.52 4 9 0 134 344.327 3 ↓

Parameters Provided:

ring.id = 221921
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 = 221921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221921&filter.purchasability=annotated

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