UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-Furan-2-yl-6-pyrazol-1-yl-pyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)acetamide N-(2-Furan-2-yl-6-pyrazol-1-yl-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 270 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.39 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 660 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 266 0.34 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 26 0.39 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.7 0.44 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 35 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 660 0.32 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 266 0.34 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 26 0.39 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.7 0.44 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 35 0.39 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 660 0.32 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) 1.35 7.23 -47.09 2 9 1 94 368.421 5 ↓
Hi High (pH 8-9.5) 1.35 4.84 -18.78 1 9 0 92 367.413 5 ↓

Analogs

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Popular Name: N-[6-(3,5-Dimethylpyrazol-1-yl)-2-furan-2-yl-pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide N-[6-(3,5-Dimethylpyrazol-1-yl)-…

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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 1730 0.28 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 14 0.38 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2 0.42 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1700 0.28 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 14 0.38 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2 0.42 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) 1.79 8.67 -46.92 2 9 1 94 396.475 5 ↓
Hi High (pH 8-9.5) 1.79 6.28 -18.72 1 9 0 92 395.467 5 ↓

Analogs

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Popular Name: N-[2-(5-methyl-2-furyl)-6-pyrazol-1-yl-pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide N-[2-(5-methyl-2-furyl)-6-pyrazo…

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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 850 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 135 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 850 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 135 0.34 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 850 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 135 0.34 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) 1.57 8.05 -47.09 2 9 1 94 382.448 5 ↓
Hi High (pH 8-9.5) 1.57 5.66 -18.88 1 9 0 92 381.44 5 ↓

Analogs

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Popular Name: N-[2-(5-methyl-2-furyl)-6-(5-methylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide N-[2-(5-methyl-2-furyl)-6-(5-met…

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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 390 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 390 0.31 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 14 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 390 0.31 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 14 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) 1.79 8.82 -47.01 2 9 1 94 396.475 5 ↓
Hi High (pH 8-9.5) 1.79 6.41 -18.9 1 9 0 92 395.467 5 ↓

Analogs

23360551
23360551

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Popular Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methyl-2-furyl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetam N-[6-(3,5-dimethylpyrazol-1-yl)-…

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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 850 0.28 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 131 0.32 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 950 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 850 0.28 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 131.3 0.32 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 12 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 950 0.28 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 850 0.28 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 131.3 0.32 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 12 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 950 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) 2.01 9.41 -47.05 2 9 1 94 410.502 5 ↓
Hi High (pH 8-9.5) 2.01 6.99 -18.97 1 9 0 92 409.494 5 ↓

Analogs

23360520
23360520

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Popular Name: N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methyl-2-furyl)pyrimidin-4-yl]-2-(4-ethylpiperazin-1-yl)acetami N-[6-(3,5-dimethylpyrazol-1-yl)-…

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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 1880 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 270 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 270 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 11 0.36 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1880 0.26 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 270 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 11 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) 2.39 10.08 -45.78 2 9 1 94 424.529 6 ↓
Hi High (pH 8-9.5) 2.39 7.8 -18.86 1 9 0 92 423.521 6 ↓
Hi High (pH 8-9.5) 2.21 8.98 -37.95 1 9 0 100 423.521 6 ↓

Parameters Provided:

ring.id = 139203
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 = 139203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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