UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-furyl-methyl-BLAHamine 2-furyl-methyl-BLAHamine

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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 101 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 101 0.52 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.8 0.63 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 90 0.52 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 300 0.48 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 101 0.52 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.8 0.63 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 90 0.52 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 300 0.48 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 300 0.48 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) 0.78 6.38 -15.65 2 8 0 100 255.241 1 ↓

Analogs

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Popular Name: ethyl-(2-furyl)BLAHamine ethyl-(2-furyl)BLAHamine

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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 5 0.58 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.56 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.50 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 3759 0.38 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 331 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 95.09 0.49 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5 0.58 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 11.15 0.56 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1.9 0.61 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 65 0.50 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 331 0.45 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5 0.58 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 95.09 0.49 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 11.15 0.56 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1.9 0.61 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 65 0.50 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 331 0.45 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 331 0.45 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) 1.16 7.23 -15.4 2 8 0 100 269.268 2 ↓

Analogs

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Popular Name: 2-furyl-propyl-BLAHamine 2-furyl-propyl-BLAHamine

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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 10 0.53 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.49 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 613 0.41 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 408 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 139 0.46 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10 0.53 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.23 0.51 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.51 0.57 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 39 0.49 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 408 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 10 0.53 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 139 0.46 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 20.23 0.51 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.51 0.57 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 39 0.49 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 408 0.43 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40.2 0.49 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) 1.66 8 -14.9 2 8 0 100 283.295 3 ↓

Analogs

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Popular Name: 3-[allyl-(2-furyl)BLAHyl]-1-(4-methoxyphenyl)urea 3-[allyl-(2-furyl)BLAHyl]-1-(4-m…

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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 1531 0.25 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 176 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2030 0.25 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 479 0.28 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 176 0.30 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.48 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1531 0.25 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 176 0.30 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2030 0.25 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.48 0.41 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 5.1 0.36 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) 3.20 11.03 -22.83 2 11 0 124 430.428 6 ↓

Analogs

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Popular Name: tert-butyl-(2-furyl)BLAHamine tert-butyl-(2-furyl)BLAHamine

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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 175 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1149 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 175 0.43 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 45 0.47 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 400 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 175 0.43 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 45 0.47 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 400 0.41 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1149 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) 1.97 8.37 -14.27 2 8 0 100 297.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[tert-butyl-(2-furyl)BLAHyl]-3-(4-methoxyphenyl)urea 1-[tert-butyl-(2-furyl)BLAHyl]-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 796 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 545 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1715 0.24 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 794 0.26 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 796 0.26 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 545 0.27 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.8 0.39 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 796 0.26 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 545 0.27 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1715 0.24 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.8 0.39 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 6.8 0.35 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) 3.75 11.62 -22.1 2 11 0 124 446.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[tert-butyl-(2-furyl)BLAHyl]-3-(3-chlorophenyl)urea 1-[tert-butyl-(2-furyl)BLAHyl]-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 1015 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 796 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.28 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2754 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 796 0.27 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 450 0.28 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.78 0.37 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1015 0.26 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 796 0.27 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 450 0.28 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2.78 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) 4.34 12.87 -22.03 2 10 0 115 450.89 4 ↓

Analogs

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Popular Name: 3-(3-chlorophenyl)-1-(2-furyl-isopentyl-BLAHyl)urea 3-(3-chlorophenyl)-1-(2-furyl-is…

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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 100 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 115 0.29 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 100 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 115 0.29 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 61 0.31 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40 0.31 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 100 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 115 0.29 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 61 0.31 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40 0.31 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) 4.81 13.79 -22.42 2 10 0 115 464.917 6 ↓

Analogs

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Popular Name: 2-furyl-(3-methylbut-2-enyl)BLAHamine 2-furyl-(3-methylbut-2-enyl)BLAH…

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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 5 0.51 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.48 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 811 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5.42 0.50 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.8 0.55 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12 0.48 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 81 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 5.42 0.50 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.8 0.55 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 12 0.48 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 81 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) 2.46 9.22 -14.96 2 8 0 100 309.333 3 ↓

Analogs

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Popular Name: 1-[2-furyl-(3-methylbut-2-enyl)BLAHyl]-3-(4-methoxyphenyl)urea 1-[2-furyl-(3-methylbut-2-enyl)B…

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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 300 0.27 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1025 0.25 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 300 0.27 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 58 0.30 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40 0.30 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 300 0.27 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1025 0.25 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 58 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 40 0.30 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) 4.24 12.46 -22.73 2 11 0 124 458.482 6 ↓

Analogs

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Popular Name: 3-(3-chlorophenyl)-1-[2-furyl-(3-methylbut-2-enyl)BLAHyl]urea 3-(3-chlorophenyl)-1-[2-furyl-(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 352 0.27 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 55 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 352 0.27 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 110 0.30 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 81 0.30 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 55 0.31 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 352 0.27 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 110 0.30 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 81 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 55 0.31 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) 4.83 13.73 -22.65 2 10 0 115 462.901 5 ↓

Analogs

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Popular Name: 3-(3-chlorophenyl)-1-(2-furyl-phenethyl-BLAHyl)urea 3-(3-chlorophenyl)-1-(2-furyl-ph…

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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 251 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1698 0.22 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 251 0.26 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 105 0.27 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 90 0.27 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.28 0.31 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 251 0.26 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1049 0.23 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1698 0.22 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 105 0.27 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 90 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 13.28 0.31 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 15.53 -22.76 2 10 0 115 498.934 6 ↓

Analogs

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Popular Name: 2-furyl-(3-phenylpropyl)BLAHamine 2-furyl-(3-phenylpropyl)BLAHamine

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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 3 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.38 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 430 0.33 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 11.13 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3 0.44 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 0.59 0.48 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.16 0.51 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 49 0.38 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 430 0.33 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 3 0.44 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 11.13 0.41 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 0.59 0.48 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 0.16 0.51 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 49 0.38 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2666 0.29 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 430 0.33 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) 3.10 11.8 -17.09 2 8 0 100 359.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chlorophenyl)-1-[2-furyl-(3-phenylpropyl)BLAHyl]urea 3-(3-chlorophenyl)-1-[2-furyl-(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 1500 0.22 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3200 0.21 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 226 0.25 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 200 0.25 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 226 0.25 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 42.65 0.28 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 1500 0.22 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 3200 0.21 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 200 0.25 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 226 0.25 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 42.65 0.28 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 60 0.27 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) 5.48 16.3 -25.16 2 10 0 115 512.961 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-furyl-[2-(1-naphthyl)ethyl]BLAHamine 2-furyl-[2-(1-naphthyl)ethyl]BLA…

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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 348 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 896 0.28 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4294 0.25 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3416 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 348 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 896 0.28 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 348 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 896 0.28 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 4294 0.25 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3416 0.26 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) 3.74 13.15 -15.56 2 8 0 100 395.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl-phenethyl-BLAHyl)-1-isopropyl-urea 3-(2-furyl-phenethyl-BLAHyl)-1-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 9 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 8912.50938 0.22 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 9 0.35 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) 3.28 12.93 -20.73 2 10 0 115 430.472 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-3-(2-furyl-phenethyl-BLAHyl)urea 1-tert-butyl-3-(2-furyl-phenethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 4898 0.23 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 4.9 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 4.9 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 4.9 0.35 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) 3.80 13.34 -20.02 2 10 0 115 444.499 6 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-isopentyl-BLAHyl)-3-isopropyl-urea 1-(2-furyl-isopentyl-BLAHyl)-3-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 65 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.35 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) 3.13 11.2 -20.44 2 10 0 115 396.455 6 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-1-(2-furyl-isopentyl-BLAHyl)urea 3-tert-butyl-1-(2-furyl-isopenty…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 39 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 39 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 39 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) 3.64 11.6 -20.08 2 10 0 115 410.482 6 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-propyl-BLAHyl)-3-isopropyl-urea 1-(2-furyl-propyl-BLAHyl)-3-isop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 21 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 21 0.40 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 21 0.40 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) 2.36 9.91 -20.72 2 10 0 115 368.401 5 ↓

Analogs

34842914
34842914
34842915
34842915

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-1-(2-furyl-propyl-BLAHyl)urea 3-tert-butyl-1-(2-furyl-propyl-B…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 15 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 15 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) 2.87 10.32 -20.16 2 10 0 115 382.428 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-furyl-(3-phenylpropyl)BLAHyl]-1-isopropyl-urea 3-[2-furyl-(3-phenylpropyl)BLAHy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 55 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 55 0.31 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 55 0.31 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) 3.80 13.71 -23.14 2 10 0 115 444.499 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-3-[2-furyl-(3-phenylpropyl)BLAHyl]urea 1-tert-butyl-3-[2-furyl-(3-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 65 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.30 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 65 0.30 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) 4.31 14.12 -22.51 2 10 0 115 458.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 297 0.25 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2488 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.25 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 297 0.25 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 2488 0.22 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) 3.49 12.23 -23.83 2 12 0 141 496.572 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-methyl-BLAHyl)-3-(2-pyridyl)urea 1-(2-furyl-methyl-BLAHyl)-3-(2-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 265 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 180 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 210 0.33 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 140 0.34 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.35 0.47 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 210 0.33 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 140 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.35 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) 1.60 10.08 -26.45 2 11 0 128 375.352 3 ↓
Lo Low (pH 4.5-6) 1.60 9.85 -40.62 3 11 1 129 376.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-methyl-BLAHyl)-3-(1-methylpyridin-1-ium-4-yl)urea 1-(2-furyl-methyl-BLAHyl)-3-(1-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 282 0.32 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 28 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 282 0.32 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 28 0.36 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 282 0.32 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 28 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) -3.96 10.58 -46.04 2 11 1 119 390.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 400 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 64 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 400 0.31 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 64 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.3 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 400 0.31 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 64 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.3 0.43 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 280 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) -2.82 11.64 -44.86 2 11 1 119 390.387 3 ↓

Analogs

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Popular Name: 1-(2-furyl-methyl-BLAHyl)-3-(1-oxidopyridin-1-ium-4-yl)urea 1-(2-furyl-methyl-BLAHyl)-3-(1-o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 153 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 21 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 153 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 21 0.37 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 153 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 21 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) 0.02 9 -34.2 2 12 0 141 391.351 3 ↓

Analogs

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

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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 550 0.30 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 75 0.34 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 550 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 75 0.34 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10 0.39 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 550 0.30 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 75 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10 0.39 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 260 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) 0.02 9 -30.75 2 12 0 141 391.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 800 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 800 0.29 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 110 0.34 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.5 0.41 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 800 0.29 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 110 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.5 0.41 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 320 0.31 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) 0.19 9.97 -28.49 2 12 0 141 391.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 350 0.33 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 350 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 16 0.40 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 350 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 16 0.40 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) 1.65 8.93 -24.32 2 11 0 128 364.325 3 ↓

Analogs

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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 11 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 400 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 11 0.41 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 400 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 11 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) 1.45 8.36 -22.11 2 11 0 128 364.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 60 0.33 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.36 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 60 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.36 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 60 0.33 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.36 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 250 0.30 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) 2.95 11.37 -26.6 2 11 0 128 414.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-furyl-methyl-BLAHyl)-3-(2-quinolyl)urea 1-(2-furyl-methyl-BLAHyl)-3-(2-q…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 810 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 110 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 810 0.27 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 110 0.30 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 810 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 110 0.30 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) 2.85 12.23 -30.04 2 11 0 128 425.412 3 ↓
Lo Low (pH 4.5-6) 2.85 11.99 -40.54 3 11 1 129 426.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl-methyl-BLAHyl)-1-(5-methyl-2-thienyl)urea 3-(2-furyl-methyl-BLAHyl)-1-(5-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 920 0.30 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 920 0.30 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10 0.40 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 920 0.30 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10 0.40 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) 2.51 10.34 -21.91 2 10 0 115 394.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-furyl-methyl-BLAHyl)-1-(2-methyl-3-thienyl)urea 3-(2-furyl-methyl-BLAHyl)-1-(2-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 410 0.32 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 410 0.32 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.5 0.42 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 410 0.32 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3.5 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) 2.31 10.13 -21.68 2 10 0 115 394.42 3 ↓

Parameters Provided:

ring.id = 150740
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 = 150740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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