UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2-furyl-methyl-BLAHyl)-3-(3-pyridyl)urea 1-(2-furyl-methyl-BLAHyl)-3-(3-p…

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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 245 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 155 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 230 0.33 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 125 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.44 0.47 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 230 0.33 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 125 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.44 0.47 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) 1.43 8.61 -21.89 2 11 0 128 375.352 3 ↓
Lo Low (pH 4.5-6) 1.43 8.9 -50.65 3 11 1 129 376.36 3 ↓

Analogs

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Popular Name: 1-(2-furyl-methyl-BLAHyl)-3-(1-methylpyridin-1-ium-3-yl)urea 1-(2-furyl-methyl-BLAHyl)-3-(1-m…

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 330 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 42 0.36 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 244 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 330 0.31 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 42 0.36 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 5.3 0.40 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 330 0.31 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 42 0.36 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 5.3 0.40 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 244 0.32 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) -2.99 10.63 -47.64 2 11 1 119 390.387 3 ↓

Parameters Provided:

ring.id = 226010
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 = 226010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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