UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC005880 DNC005880

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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 50 0.54 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 561 0.46 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 763 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 50 0.54 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 561 0.46 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 763 0.45 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 50 0.54 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 561 0.46 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 763 0.45 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) 3.22 5.41 -10.02 1 4 0 54 246.273 1 ↓

Analogs

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Popular Name: DNC005881 DNC005881

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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 8000 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 833 0.43 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 833 0.43 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 26 0.53 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 8000 0.36 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 833 0.43 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 26 0.53 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) 3.62 6.04 -9.97 1 4 0 54 260.3 1 ↓

Analogs

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Popular Name: DNC005882 DNC005882

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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 350 0.45 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 140 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 350 0.45 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 140 0.48 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 350 0.45 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 140 0.48 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) 3.85 5.91 -10.92 1 4 0 54 280.718 1 ↓

Analogs

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Popular Name: 2-(4-methylsulfanyl-1H-benzimidazol-2-yl)quinoxaline 2-(4-methylsulfanyl-1H-benzimida…

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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 2 0.58 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 278 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2.1 0.58 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 278 0.44 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2.1 0.58 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3000 0.37 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 278 0.44 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) 3.61 6.42 -12.33 1 4 0 54 292.367 2 ↓

Analogs

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Popular Name: DNC005883 DNC005883

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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 1 0.57 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3440 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 955 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.5 0.59 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 955 0.38 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.5 0.59 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 3440 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 955 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) 3.98 7.28 -12.2 1 4 0 54 306.394 3 ↓

Analogs

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Popular Name: DNC005884 DNC005884

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 879 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 879 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 879 0.39 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) 3.13 6.2 -17.9 1 7 0 100 291.27 2 ↓

Analogs

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Popular Name: 2-(5-methyl-1H-benzimidazol-2-yl)quinoxaline 2-(5-methyl-1H-benzimidazol-2-yl…

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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) 3.64 6.09 -9.93 1 4 0 54 260.3 1 ↓

Analogs

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Popular Name: DNC005885 DNC005885

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 632 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 632 0.43 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 632 0.43 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) 3.87 5.93 -8.96 1 4 0 54 280.718 1 ↓

Analogs

42173363
42173363
42173366
42173366

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Popular Name: 2-(5-methoxy-1H-benzimidazol-2-yl)quinoxaline 2-(5-methoxy-1H-benzimidazol-2-y…

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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) 3.25 4.71 -11.33 1 5 0 64 276.299 2 ↓

Analogs

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Popular Name: 2-(5,6-dimethyl-1H-benzimidazol-2-yl)quinoxaline 2-(5,6-dimethyl-1H-benzimidazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 370 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 370 0.43 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 370 0.43 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) 4.02 6.62 -9.92 1 4 0 54 274.327 1 ↓

Analogs

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Popular Name: 2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)quinoxaline 2-(6-chloro-4-methyl-1H-benzimid…

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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 4 0.56 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 238 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.6 0.56 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 238 0.44 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3.6 0.56 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 238 0.44 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) 4.25 6.56 -8 1 4 0 54 294.745 1 ↓

Analogs

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Popular Name: 2-(4,6-dichloro-1H-benzimidazol-2-yl)quinoxaline 2-(4,6-dichloro-1H-benzimidazol-…

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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 0.54 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 699 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 9.3 0.54 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 699 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 9.3 0.54 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 699 0.41 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) 4.48 6.43 -6.76 1 4 0 54 315.163 1 ↓
Ref Reference (pH 7) 4.48 6.43 -7.98 1 4 0 54 315.163 1 ↓

Parameters Provided:

ring.id = 223914
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 = 223914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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