UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3S,5R)-3-(6-aminopurin-9-yl)-5-methyl-cyclopentane-1,2-diol (1R,2S,3S,5R)-3-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4300 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) -0.12 1.5 -9.87 4 7 0 110 249.274 1 ↓
Lo Low (pH 4.5-6) -0.12 1.97 -34.83 5 7 1 111 250.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,3S,5S)-3-(6-aminopurin-9-yl)-5-methyl-cyclopentane-1,2-diol (1R,2S,3S,5S)-3-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 4300 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) -0.12 1.52 -11.8 4 7 0 110 249.274 1 ↓
Lo Low (pH 4.5-6) -0.12 1.99 -34.5 5 7 1 111 250.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol (1R,2S,4R)-4-(2,6-diaminopurin-9…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.41 -0.85 -12.11 6 8 0 136 264.289 2 ↓
Mid Mid (pH 6-8) -0.41 -0.54 -34.9 7 8 1 137 265.297 2 ↓
Mid Mid (pH 6-8) -0.41 -6.28 -31.3 7 8 1 137 265.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-cyclopentanecarboxylic (1S,2R,3S,4R)-4-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.25 1.02 -44.4 4 9 -1 150 278.248 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,1,3,4-tetrol (2R,3S,4R,5S)-2-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.62 -7.23 -17.55 7 10 0 171 297.271 2 ↓
Lo Low (pH 4.5-6) -2.62 -6.75 -37.22 8 10 1 172 298.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,1,3,4-tetrol (2S,3S,4R,5S)-2-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.62 -7.35 -18.17 7 10 0 171 297.271 2 ↓
Lo Low (pH 4.5-6) -2.62 -6.88 -39.33 8 10 1 172 298.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,1,3,4-tetrol (2R,3R,4R,5S)-2-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.62 -8.28 -17.39 7 10 0 171 297.271 2 ↓
Lo Low (pH 4.5-6) -2.62 -7.81 -39.42 8 10 1 172 298.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,1,3,4-tetrol (2S,3R,4R,5S)-2-(6-aminopurin-9-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.62 -8.22 -15.86 7 10 0 171 297.271 2 ↓
Lo Low (pH 4.5-6) -2.62 -7.76 -38.06 8 10 1 172 298.279 2 ↓

Parameters Provided:

ring.id = 55531
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 = 55531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=55531&filter.purchasability=annotated

Embed Link to Results