UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-5-[2-chloro-6-(o-tolylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrothiophe (2S,3S,4R,5R)-5-[2-chloro-6-(o-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 507 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1320 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 507 0.29 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.18 0.40 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 507 0.29 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1320 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.18 0.40 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) 1.64 4.35 -15.19 4 9 0 125 448.936 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-5-[2-chloro-6-(o-tolylmethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrothiophen (2S,3S,4R,5R)-5-[2-chloro-6-(o-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 76 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 429 0.29 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 75.8 0.32 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 429 0.29 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.5 0.39 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 75.8 0.32 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 429 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.5 0.39 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) 2.02 5.33 -14.94 4 9 0 125 462.963 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-5-[2-chloro-6-(o-tolylmethylamino)purin-9-yl]-3,4-dihydroxy-N,N-dimethyl-tetrahydrothi (2S,3S,4R,5R)-5-[2-chloro-6-(o-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 632 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 632 0.28 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 632 0.28 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) 1.44 6.38 -15.48 3 9 0 116 462.963 5 ↓

Parameters Provided:

ring.id = 224068
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 = 224068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224068&filter.purchasability=annotated

Embed Link to Results