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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine N-cyclohexyl-2-phenyl-pyrazolo[3…

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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 9 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3800 0.29 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 707 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 8.6 0.43 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 707 0.33 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 8.6 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3800 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 707 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) 5.29 11.94 -10.25 1 4 0 43 342.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(m-tolyl)pyrazolo[3,4-c]quinolin-4-amine N-cyclohexyl-2-(m-tolyl)pyrazolo…

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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 0.40 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 44 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 22.2 0.40 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 44.1 0.38 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 22.2 0.40 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 44.1 0.38 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) 5.92 12.62 -10.3 1 4 0 43 356.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(p-tolyl)pyrazolo[3,4-c]quinolin-4-amine N-cyclohexyl-2-(p-tolyl)pyrazolo…

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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 72 0.37 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 115 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 71.9 0.37 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 115 0.36 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 71.9 0.37 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 115 0.36 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) 5.73 12.62 -10.06 1 4 0 43 356.473 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-2-(3-fluorophenyl)pyrazolo[3,4-c]quinolin-4-amine N-cyclohexyl-2-(3-fluorophenyl)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 55 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5750 0.27 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 155 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 54.7 0.38 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 155 0.35 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 54.7 0.38 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 5750 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 155 0.35 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) 5.64 12 -8.95 1 4 0 43 360.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-N-cyclohexyl-pyrazolo[3,4-c]quinolin-4-amine 2-(4-chlorophenyl)-N-cyclohexyl-…

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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 478 0.33 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 57 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 478 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 56.5 0.38 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 478 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 56.5 0.38 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) 5.96 12.46 -9.42 1 4 0 43 376.891 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-N-cyclohexyl-2-phenyl-pyrazolo[3,4-c]quinolin-4-amine 8-chloro-N-cyclohexyl-2-phenyl-p…

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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 27 0.39 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4140 0.28 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 2128 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 27.1 0.39 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 27.1 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 4140 0.28 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2128 0.29 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) 5.94 12.44 -8.23 1 4 0 43 376.891 3 ↓

Parameters Provided:

ring.id = 150840
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 = 150840 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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