UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-Cyclopentyl-1,3-dimethylxanthine 8-Cyclopentyl-1,3-dimethylxanthine

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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 95 0.55 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.65 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 1300 0.46 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 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) 1.48 5.57 -7.83 1 6 0 73 248.286 1 ↓

Analogs

6265806
6265806

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Popular Name: 1,3-DIETHYL-8-PHENYLXANTHINE 1,3-DIETHYL-8-PHENYLXANTHINE

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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 0.57 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 860 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 860 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) 2.86 8.07 -8.37 1 6 0 73 284.319 3 ↓

Analogs

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Popular Name: IB-MECA IB-MECA

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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 6 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.29 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 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) 1.72 4.03 -15.89 4 10 0 134 510.292 5 ↓

Analogs

3978019
3978019
3978020
3978020
3978021
3978021
3978022
3978022
4245706
4245706

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Popular Name: CYPROTERONE ACETATE CYPROTERONE ACETATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AA2AR-4-E Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 636 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 636 0.30 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 14 0.38 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 23 0.37 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 7943 0.25 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) 4.44 12.38 -17.52 0 4 0 60 416.945 3 ↓

Analogs

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Popular Name: 1,3-Dipropyl-1H-purine-2,6(3H,7H)-dione 1,3-Dipropyl-1H-purine-2,6(3H,7H…

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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 210 0.55 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6600 0.43 Binding ≤ 10μM
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY7-1-E Adenylate Cyclase Type VII (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ADCY9-1-E Adenylate Cyclase Type IX (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.46 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.51 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 8100 0.42 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) 1.75 0.06 -10.94 1 6 0 72 236.275 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-Dipropyl-8-phenylxanthine 1,3-Dipropyl-8-phenylxanthine

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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 0.55 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 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) 3.87 9.58 -7.95 1 6 0 73 312.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cgs 15943 Cgs 15943

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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 3 0.60 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 85 0.49 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.55 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 406 0.45 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.35 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 3 0.60 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 12 0.55 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) 2.89 7.88 -10.35 2 6 0 82 285.694 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KF-17837 KF-17837

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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 0.27 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1500 0.27 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 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) 3.95 2.24 -14.07 0 8 0 80 412.49 8 ↓
Mid Mid (pH 6-8) -0.40 2.5 -45.67 1 8 1 82 413.498 8 ↓

Analogs

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Popular Name: 8-Cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione 8-Cyclopentyl-1,3-dipropyl-1H-pu…

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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 95 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 706 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.40 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 795 0.39 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.46 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.46 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) 3.24 8.99 -7.17 1 6 0 73 304.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Theophylline Theophylline

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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 9800 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9400 0.54 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.54 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 14 0.85 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.57 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 9000 0.54 Binding ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 6520 0.56 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) 0.00 3.24 -11.33 1 6 0 73 180.167 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-Chloroethyl)theophylline 7-(2-Chloroethyl)theophylline

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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 0.45 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4230 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5390 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.47 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) 0.67 6.43 -11.29 0 6 0 62 242.666 2 ↓

Analogs

7996842
7996842

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Popular Name: CSC CSC

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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 9 0.49 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.44 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.45 Functional ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 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) 3.20 9.55 -11.56 0 6 0 62 330.775 2 ↓

Analogs

70616440
70616440

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Popular Name: cyclopentyl-(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amine cyclopentyl-(1-methyl-[1,2,4]tri…

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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 34 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2700 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 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) 2.84 8.72 -10.49 1 5 0 55 267.336 2 ↓

Analogs

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Popular Name: (E)-8-(2,3,4-Trimethoxystyryl)caffeine; (E)-8-(2-(2,3,4-Trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-; LS-127060 (E)-8-(2,3,4-Trimethoxystyryl)ca…

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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 6920 0.26 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 206 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 206 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) 2.19 8.32 -15.93 0 9 0 90 386.408 5 ↓
Mid Mid (pH 6-8) 2.19 8.74 -45.04 1 9 1 91 387.416 5 ↓

Analogs

4910592
4910592

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Popular Name: N-isopropylBLAHamine N-isopropylBLAHamine

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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 4100 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 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) 2.02 7.62 -10.03 1 5 0 55 227.271 2 ↓

Analogs

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Popular Name: (E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1); LS-126957 (E)-8-(3,4,5-Trimethoxystyryl)th…

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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 71 0.37 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 71 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) 2.11 0.47 -15.57 1 9 0 100 372.381 5 ↓
Mid Mid (pH 6-8) 2.11 0.73 -53.45 2 9 1 102 373.389 5 ↓

Analogs

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Popular Name: (E)-8-(2-(3,4,5-Trimethoxyphenyl)ethenyl)-3,4-dihydro-1H-purine-2,6-dione; (E)-8-(3,4,5-Trimethoxystyryl)caffeine; 1H-Purine-2,6-dione, 3,4-dihydro-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-; LS-127059 (E)-8-(2-(3,4,5-Trimethoxyphenyl…

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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 18 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 18 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) 2.18 2 -16.07 0 9 0 90 386.408 5 ↓
Mid Mid (pH 6-8) 2.18 2.27 -50.87 1 9 1 91 387.416 5 ↓

Analogs

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Popular Name: N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)phenoxy]acetamide N-(2-aminoethyl)-2-[4-(2,6-dioxo…

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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 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 63 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.37 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.33 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.37 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.34 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) 1.84 6.64 -62.62 5 10 1 139 429.501 10 ↓
Hi High (pH 8-9.5) 1.35 5.37 -83.46 4 10 0 142 428.493 10 ↓
Hi High (pH 8-9.5) 1.84 6.26 -17.96 4 10 0 137 428.493 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MRS1754 MRS1754

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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 403 0.25 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 612 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 570 0.24 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 403 0.25 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 612 0.24 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.24 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) 4.48 12.48 -21.39 2 10 0 135 486.532 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ISOBUTYL-1-METHYLXANTHINE 3-ISOBUTYL-1-METHYLXANTHINE

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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 5900 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 0.44 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 3020 0.48 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.45 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.46 Functional ≤ 10μM
PDE1B-2-E Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
PDE1C-2-E Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 800 0.53 Binding ≤ 10μM
Z50588-1-O Canis Familiaris (cluster #1 Of 7), Other Other 5500 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3500 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) 1.12 5.25 -10.93 1 6 0 73 222.248 2 ↓

Analogs

6093398
6093398
6582528
6582528
39119560
39119560

Draw Identity 99% 90% 80% 70%

Popular Name: Flavone Flavone

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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 3280 0.45 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3450 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3450 0.45 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG1-5-E GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRG3-4-E GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
GBRT-4-E GABA Receptor Theta Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 17 0.64 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 5900 0.43 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 4200 0.44 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 2 0.72 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 500 0.52 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) 3.74 8.29 -10.1 0 2 0 30 222.243 1 ↓

Analogs

39125283
39125283
39373696
39373696

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-Dipropyl-7-methylxanthine 1,3-Dipropyl-7-methylxanthine

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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 7700 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5300 0.41 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.41 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.46 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) 1.82 8.34 -10.87 0 6 0 62 250.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1,3-Dimethyl-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dione; (E)-8-(2,3,4-Trimethoxystyryl)theophylline; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,3,4-trimethoxyphenyl)ethenyl)-, (E)-; LS-126956 (E)-1,3-Dimethyl-8-(2-(2,3,4-tri…

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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 1610 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1610 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) 2.13 6.67 -15.09 1 9 0 100 372.381 5 ↓
Mid Mid (pH 6-8) 2.13 7.09 -47.03 2 9 1 102 373.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-8-(2,3-Dimethoxystyryl)theophylline; (E)-8-(2-(2,3-Dimethoxyphenyl)ethenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-; LS-126813 (E)-8-(2,3-Dimethoxystyryl)theop…

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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 1600 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 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) 2.12 6.73 -13.78 1 8 0 91 342.355 4 ↓
Mid Mid (pH 6-8) 2.12 7.14 -43.63 2 8 1 92 343.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-cyclohexyl-1,3,7-trimethyl-purine-2,6-dione 8-cyclohexyl-1,3,7-trimethyl-pur…

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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 2000 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9300 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 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) 2.06 0.33 -8.83 0 6 0 61 276.34 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1,3-Dipropyl-8-(2-(3-fluorophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dione; (E)-8-(3-Fluorostyryl)-1,3-dipropylxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-; LS-126978 (E)-1,3-Dipropyl-8-(2-(3-fluorop…

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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 78 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 153 0.37 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 153 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) 4.38 10.9 -10.82 1 6 0 73 356.401 6 ↓
Mid Mid (pH 6-8) 4.38 11.31 -45.06 2 6 1 74 357.409 6 ↓

Analogs

4475124
4475124

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Popular Name: 2-Chloro-N-cyclopentyladenosine 2-Chloro-N-cyclopentyladenosine

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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 6 0.46 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 796 0.34 Binding ≤ 10μM
Q4VQ11-1-E A1 Adenosine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.35 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.34 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.41 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.34 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) 1.92 -0.44 -13.95 4 9 0 126 369.809 4 ↓

Analogs

4475112
4475112
4536052
4536052
4536053
4536053
4536054
4536054
4536057
4536057

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Chloroadenosine 2-Chloroadenosine

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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 18 0.54 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 20 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 76 0.50 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.48 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.42 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 87 0.49 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 3200 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.36 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.44 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 920 0.42 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 7943 0.36 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 620 0.43 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 10000 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3000 0.39 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 3000 0.39 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) 0.14 -4.58 -14.68 5 9 0 140 301.69 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-8-(2,3-Dimethoxystyryl)caffeine; (E)-8-(2-(2,3-Dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3,7-trimethyl-, (E)-; LS-126828 (E)-8-(2,3-Dimethoxystyryl)caffe…

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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 5390 0.28 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 716 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 716 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) 2.19 8.37 -14.66 0 8 0 80 356.382 4 ↓
Mid Mid (pH 6-8) 2.19 8.78 -41.69 1 8 1 82 357.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5'-N-methylcarboxamidoadenosine 5'-N-methylcarboxamidoadenosine

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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 84 0.47 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 720 0.41 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.41 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 6 0.55 Binding ≤ 10μM
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 51 0.49 Binding ≤ 10μM
SAHH-1-E Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1930 0.38 Binding ≤ 10μM
Z100273-1-O P3 Purinoceptor (cluster #1 Of 1), Other Other 51 0.49 Binding ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 11 0.53 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) -1.12 -2.04 -15.96 5 10 0 148 294.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008818 DNC008818

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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 10000 0.47 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8200 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.47 Binding ≤ 10μM
P4K2A-2-E PI4-kinase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
P4K2B-2-E PI4-kinase Type II Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
PI4KA-2-E PI4-kinase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
PI4KB-1-E PI4-kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 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) 1.70 6.05 -7.92 2 5 0 70 203.249 1 ↓

Analogs

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Popular Name: 1,3-dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dione 1,3-dimethyl-8-(2-thienyl)-3,7-d…

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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 233 0.52 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1630 0.45 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1630 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) 1.89 5.17 -8.87 1 6 0 73 262.294 1 ↓

Analogs

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Popular Name: chloro-phenyl-BLAHamine chloro-phenyl-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 6900 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.55 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 7.73 -9.52 2 5 0 69 295.733 1 ↓

Analogs

3647888
3647888
33800287
33800287
43461222
43461222
43461233
43461233

Draw Identity 99% 90% 80% 70%

Popular Name: 9-Ethyl-9H-purin-6-amine 9-Ethyl-9H-purin-6-amine

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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 7400 0.60 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8800 0.59 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8800 0.59 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) 0.68 -1.86 -10.08 2 5 0 69 163.184 1 ↓
Lo Low (pH 4.5-6) -3.67 -1.71 -32.17 3 5 1 71 164.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Galangin Galangin

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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 863 0.42 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 966 0.42 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 3150 0.39 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 6900 0.36 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5900 0.37 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 77 0.50 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 ADME/T ≤ 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) 2.65 2.03 -10.35 3 5 0 91 270.24 1 ↓
Hi High (pH 8-9.5) 2.65 2.85 -56.02 2 5 -1 94 269.232 1 ↓

Analogs

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Popular Name: 8-cyclohexyl-1,3-dimethyl-9H-purine-2,6-dione 8-cyclohexyl-1,3-dimethyl-9H-pur…

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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 41 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.47 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.47 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.63 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) 1.99 6.23 -8.34 1 6 0 73 262.313 1 ↓

Analogs

4475123
4475123
3872014
3872014

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Popular Name: CGS 21680 HYDROCHLORIDE CGS 21680 HYDROCHLORIDE

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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 6437 0.20 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 51 0.28 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 68 0.28 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.20 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 115 0.27 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 83 0.28 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 69 0.28 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) 1.61 6.05 -59.85 6 13 -1 201 498.52 10 ↓
Hi High (pH 8-9.5) 3.42 7.24 -6.72 0 1 0 17 194.299 1 ↓
Lo Low (pH 4.5-6) 1.61 6.43 -70.08 7 13 0 202 499.528 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-8-(3,4-Dimethoxystyryl)-7-methyl-1,3-dipropylxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-; LS-126826 (Z)-8-(3,4-Dimethoxystyryl)-7-me…

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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 860 0.28 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 860 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) 3.95 12.01 -13.73 0 8 0 80 412.49 8 ↓
Mid Mid (pH 6-8) 3.95 12.16 -34.46 1 8 1 82 413.498 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003779 DNC003779

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 525 0.34 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1023 0.32 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 127 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2682 0.30 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1842 0.31 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2748 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) 3.62 -2.55 -54.89 2 4 1 36 350.486 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PD-18126 PD-18126

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 991 0.32 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1708 0.31 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 343 0.35 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 5882 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) 3.62 -2.53 -54.85 2 4 1 36 350.486 4 ↓

Analogs

1318430
1318430
4089257
4089257
4257486
4257486
4257487
4257487
4257488
4257488

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Popular Name: N6-BENZYLADENOSINE N6-BENZYLADENOSINE

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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 4450 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 733 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 550 0.34 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 203 0.36 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 384 0.35 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 203 0.36 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 940 0.32 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5500 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1400 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) 0.92 0.58 -15 4 9 0 126 357.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-DIPROPYL-8-P-SULFOPHENYLXANTHINE 1,3-DIPROPYL-8-P-SULFOPHENYLXANT…

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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
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 210 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.34 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.32 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 183 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 183 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.32 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.34 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) 0.86 5.66 -43.56 1 9 -1 130 391.429 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012281 DNC012281

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 385 0.36 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4010 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 177 0.38 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 168 0.38 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2810 0.31 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.45 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 6300 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) 2.87 8.23 -15.37 1 5 0 59 334.423 4 ↓

Analogs

4475164
4475164
4499039
4499039
4499043
4499043
4499047
4499047
9207398
9207398

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Popular Name: NECA NECA

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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 17 0.49 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 85 0.45 Binding ≤ 10μM
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.47 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.46 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.41 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.41 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 89 0.45 Functional ≤ 10μM
Z100273-1-O P3 Purinoceptor (cluster #1 Of 1), Other Other 37 0.47 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 40 0.47 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 600 0.40 Functional ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 150 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 160 0.43 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) -0.74 -1.18 -15.18 5 10 0 148 308.298 3 ↓

Analogs

3201876
3201876
3201878
3201878
3830179
3830179
3978047
3978047
3978049
3978049

Draw Identity 99% 90% 80% 70%

Popular Name: Adenosine Adenosine

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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 0.61 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.37 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.48 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.48 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 6000 0.38 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 700 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) -0.85 -4.39 -15.03 5 9 0 140 267.245 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KW-3902 KW-3902

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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 0 0.00 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.36 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 510 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) 3.95 10.93 -6.89 1 6 0 73 356.47 5 ↓
Mid Mid (pH 6-8) 3.95 11.29 -34.79 2 6 1 74 357.478 5 ↓

Analogs

6117262
6117262
22057541
22057541
22057546
22057546

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine N-[(1R)-2,3-Dihydro-1H-inden-1-y…

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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 0.38 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 46 0.37 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 412 0.32 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1120 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 412 0.32 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 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) 1.36 -10.61 -17.59 4 9 0 125 383.408 4 ↓

Analogs

22057541
22057541
22057546
22057546
3780890
3780890

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Popular Name: (R)-N-(2,3-Dihydro-1H-indenyl)adenosine (R)-N-(2,3-Dihydro-1H-indenyl)ad…

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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 46 0.37 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 310 0.33 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1120 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 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) 1.36 -10.49 -15.11 4 9 0 125 383.408 4 ↓

Analogs

12956027
12956027
3874444
3874444
3874445
3874445
3874446
3874446

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(hydroxymethyl)-5-(6-phenethylaminopurin-9-yl)-tetrahydrofuran-3,4-diol 2-(hydroxymethyl)-5-(6-phenethyl…

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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 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 161 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 161 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) 1.32 1.36 -15.68 4 9 0 126 371.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5'-(N-Cyclopropyl)carboxamidoadenosine 5'-(N-Cyclopropyl)carboxamidoade…

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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 63 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.49 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 108 0.42 Binding ≤ 10μM
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.43 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 6 0.50 Binding ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 94 0.43 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) -0.75 -0.58 -16.18 5 10 0 148 320.309 3 ↓

Parameters Provided:

annotation.name = AA2BR_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'AA2BR\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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