UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-[2-(2-aminophenyl)ethyl]purin-6-amine 9-[2-(2-aminophenyl)ethyl]purin-…

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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) 1.54 6.27 -9.41 4 6 0 96 254.297 3 ↓

Analogs

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Popular Name: (2R,3S)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol (2R,3S)-3-(6-aminopurin-9-yl)-4-…

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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) 2.72 8.08 -12.11 3 6 0 90 311.389 5 ↓

Analogs

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Popular Name: (2R,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol (2R,3R)-3-(6-aminopurin-9-yl)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 133 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 133 0.42 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 133 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) 2.72 7.9 -11.04 3 6 0 90 311.389 5 ↓

Analogs

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Popular Name: (2R,3S)-3-(6-aminopurin-9-yl)-4-(p-tolyl)butan-2-ol (2R,3S)-3-(6-aminopurin-9-yl)-4-…

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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) 2.27 6.86 -9.87 3 6 0 90 297.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(6-aminopurin-9-yl)-4-(p-tolyl)butan-2-ol (2R,3R)-3-(6-aminopurin-9-yl)-4-…

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 302 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 302 0.41 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 302 0.41 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) 2.27 7.07 -9.12 3 6 0 90 297.362 4 ↓

Parameters Provided:

ring.id = 35451
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 = 35451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=35451&filter.purchasability=annotated

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