UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4475124
4475124

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Popular Name: 2-Chloro-N-cyclopentyladenosine 2-Chloro-N-cyclopentyladenosine

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And 7 More

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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 6 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 796 0.34 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.35 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.34 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.41 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.34 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) 1.92 -0.44 -13.95 4 9 0 126 369.809 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-3-methyltetrahydrofuran-3,4-diol (2R,3R,4R,5R)-2-(6-(Cyclopentyla…

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Vendors

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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 5 0.46 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7560 0.29 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 220 0.37 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 879 0.34 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.49 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) 0.41 0.21 -14.49 4 9 0 126 349.391 4 ↓

Analogs

1319816
1319816

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Popular Name: (2R,3R,4S,5R)-2-(6-(Cyclopentylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5R)-2-(6-(Cyclopentyla…

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Vendors

And 3 More

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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 22 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 857 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.36 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 72 0.42 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.36 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.35 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.49 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.32 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.43 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7980 0.30 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.32 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.29 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 420 0.37 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 12 0.46 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) 0.92 -0.24 -14.3 4 9 0 126 335.364 4 ↓

Parameters Provided:

annotation.name = Q4VQ11_PIG
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Q4VQ11\\_PIG' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Q4VQ11_PIG&filter.purchasability=purchasable

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