UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(3-phenyl-1-isoquinolyl)benzamide N-(3-phenyl-1-isoquinolyl)benzamide

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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 1200 0.33 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 1200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1200 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1200 0.33 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) 4.96 12.21 -16.9 1 3 0 42 324.383 3 ↓
Lo Low (pH 4.5-6) 4.96 12.12 -26.02 2 3 1 43 325.391 3 ↓

Analogs

38544029
38544029

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Popular Name: DNC004223 DNC004223

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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 3000 0.29 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 79 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 79 0.37 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 3000 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 79 0.37 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) 5.01 11.51 -17.55 1 4 0 51 354.409 4 ↓
Lo Low (pH 4.5-6) 5.01 11.44 -28.1 2 4 1 52 355.417 4 ↓

Parameters Provided:

ring.id = 150806
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 = 150806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150806&filter.purchasability=annotated

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