UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25757921
25757921

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Popular Name: (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic-acid-O5-ethyl-ester-O3-me (4R)-4-(4-methoxyphenyl)-2,6-dim…

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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 2750 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 4100 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) 4.07 8.99 -12.98 1 6 0 74 345.395 7 ↓

Analogs

25757921
25757921

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Popular Name: (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic-acid-O5-ethyl-ester-O3-me (4S)-4-(4-methoxyphenyl)-2,6-dim…

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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 2750 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 4100 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) 4.07 8.99 -12.76 1 6 0 74 345.395 7 ↓

Analogs

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Popular Name: 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester 3-Pyridinecarboxylic acid, 1,4-d…

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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 785 0.34 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2770 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) 3.35 8.37 -32.37 0 6 -1 90 355.292 4 ↓
Lo Low (pH 4.5-6) 4.10 9.29 -19.72 1 6 0 84 356.3 5 ↓

Analogs

1596689
1596689

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Popular Name: 8-Benzyltheophylline 8-Benzyltheophylline

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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 0.41 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.42 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 890 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) 2.06 6.85 -17.11 1 6 0 73 270.292 2 ↓

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

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Popular Name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(4-pyridinyl)-; 8-(4-Pyridyl)theophylline; 8-gamma-Piridilteofillina [Italian]; 8-gamma-Pyridyltheophylline; LS-149664; Theophylline, 8-(4-pyridyl)- 1H-Purine-2,6-dione, 3,7-dihydro…

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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 35 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) 0.82 4.34 -9.62 1 7 0 86 257.253 1 ↓
Mid Mid (pH 6-8) 0.82 4.78 -41.95 2 7 1 87 258.261 1 ↓

Analogs

39849976
39849976

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Popular Name: 2-methyl-3-prop-2-ynyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one 2-methyl-3-prop-2-ynyl-5,6,7,8-t…

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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 7 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) 2.24 8.27 -12.68 0 3 0 35 258.346 1 ↓

Analogs

31944363
31944363

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Popular Name: phenyl(prop-2-ynyl)BLAHone phenyl(prop-2-ynyl)BLAHone

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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 0.53 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9700 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 10.2 -11.88 0 3 0 35 306.39 2 ↓

Analogs

31944350
31944350

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Popular Name: 5,6-dimethyl-2-phenyl-3-prop-2-ynyl-thieno[2,3-d]pyrimidin-4-one 5,6-dimethyl-2-phenyl-3-prop-2-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 0 0.00 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.50 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) 3.69 9.73 -11.72 0 3 0 35 294.379 2 ↓

Analogs

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Popular Name: 2,5,6-trimethyl-3-prop-2-ynyl-thieno[2,3-d]pyrimidin-4-one 2,5,6-trimethyl-3-prop-2-ynyl-th…

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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 0.72 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3790 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) 1.66 7.04 -12.69 0 3 0 35 232.308 1 ↓

Analogs

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Popular Name: methyl(prop-2-ynyl)BLAHone methyl(prop-2-ynyl)BLAHone

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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 0.68 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.64 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) 1.72 7.67 -13.41 0 3 0 35 244.319 1 ↓

Analogs

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

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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 0.58 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 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) 1.61 3.3 -12.28 2 7 0 93 272.264 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ZM 241385 ZM 241385

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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 540 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.42 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.41 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) 2.12 10.13 -45.92 5 9 1 129 338.351 5 ↓
Hi High (pH 8-9.5) 2.12 9.61 -15.7 4 9 0 127 337.343 5 ↓

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: 8-(3-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione 8-(3-methoxyphenyl)-1,3-dimethyl…

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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 20 0.51 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) 2.14 5.42 -10.19 1 7 0 82 286.291 2 ↓
Mid Mid (pH 6-8) 2.14 -0.34 -36.58 2 7 1 83 287.299 2 ↓

Analogs

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Popular Name: 1,3-Dibutyl-1H-purine-2,6(3H,7H)-dione 1,3-Dibutyl-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 500 0.46 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 -10.66 1 6 0 73 264.329 6 ↓
Mid Mid (pH 6-8) 2.87 8.72 -50.01 2 6 1 74 265.337 6 ↓

Analogs

525762
525762

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Popular Name: 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-quinone 8-(3,4-dimethoxyphenyl)-1,3-dime…

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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 23 0.46 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) 1.76 5.35 -11.62 1 8 0 91 316.317 3 ↓

Analogs

597419
597419

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Popular Name: SDZ-WAG 994 SDZ-WAG 994

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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 76 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5700 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 -8.58 -13.38 3 9 0 114 363.418 5 ↓

Analogs

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Popular Name: PSB11hydrochloride PSB11hydrochloride

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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 0.42 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 440 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3100 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 7.64 -8.91 1 6 0 68 295.346 2 ↓

Analogs

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Popular Name: PSB11hydrochloride PSB11hydrochloride

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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 115 0.44 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 265 0.42 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3100 0.35 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3330 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 10 0.51 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) 2.60 7.64 -8.93 1 6 0 68 295.346 2 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-phenyl-ethyl]-(9H-purin-6-yl)amine [(1R)-1-methyl-2-phenyl-ethyl]-(…

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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 9600 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) 2.74 -2.03 -10.66 2 5 0 66 253.309 4 ↓

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

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Popular Name: 1-Methylxanthine 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 9000 0.59 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1900 0.67 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.67 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6600 0.60 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6600 0.60 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) -0.07 1.51 -11 2 6 0 84 166.14 0 ↓
Mid Mid (pH 6-8) -0.56 0.16 -34.56 1 6 -1 87 165.132 0 ↓

Analogs

4286360
4286360

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Popular Name: ethyl 3-(butylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate ethyl 3-(butylthio)-4-oxo-4,5,6,…

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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 1420 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.41 1.1 -7 0 3 0 43 312.456 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 3-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate ethyl 3-[(2-ethoxy-2-oxoethyl)th…

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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 2220 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) 3.21 1.75 -10.8 0 5 0 69 342.438 8 ↓

Analogs

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Popular Name: ethyl 3-(allylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate ethyl 3-(allylthio)-4-oxo-4,5,6,…

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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 1060 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6040 0.38 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 1.36 -7.32 0 3 0 43 296.413 6 ↓

Analogs

4284547
4284547

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Popular Name: ethyl 4-oxo-3-(propylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate ethyl 4-oxo-3-(propylthio)-4,5,6…

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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 1260 0.43 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4690 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 0.98 -7.09 0 3 0 43 298.429 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 3-(isopropylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate ethyl 3-(isopropylthio)-4-oxo-4,…

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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 1790 0.42 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4630 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 1.27 -7.44 0 3 0 43 298.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine 2-(Furan-2-yl)-7-(3-(4-methoxyph…

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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 1111 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 10.9 -14.99 2 9 0 109 389.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[8-[2-(3-methoxyphenyl)vinyl]-7-methyl-2,6-dioxo-1-prop-2-ynyl-purin-3-yl]propoxyphosphonic 3-[8-[2-(3-methoxyphenyl)vinyl]-…

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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 1120 0.25 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) 1.71 10.2 -149.29 0 11 -2 143 472.394 9 ↓
Mid Mid (pH 6-8) 1.71 9.04 -56.37 1 11 -1 141 473.402 9 ↓

Analogs

3978019
3978019
3978020
3978020
3978021
3978021
3978022
3978022
4245706
4245706

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl 4-styryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate diethyl 4-styryl-2,6-dimethyl-1,…

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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 4650 0.29 Binding ≤ 10μM
AA2AR-4-E Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9230 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 887 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.04 12.01 -10.96 1 5 0 65 355.434 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Luteolin Luteolin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABI-1-B Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial Bacteria 7050 0.34 Binding ≤ 10μM
NANH-1-B Sialidase (cluster #1 Of 1), Bacterial Bacteria 4300 0.36 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8900 0.34 Binding ≤ 10μM
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 9570 0.33 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CD38-1-E Lymphocyte Differentiation Antigen CD38 (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.34 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.35 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.34 Binding ≤ 10μM
LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.40 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.38 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.41 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.41 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1450 0.39 Functional ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.40 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3370 0.36 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.48 ADME/T ≤ 10μM
Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3800 0.36 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9600 0.33 Functional ≤ 10μM
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 10000 0.33 Functional ≤ 10μM
Z50652-3-O Influenza A Virus (cluster #3 Of 4), Other Other 6820 0.34 Functional ≤ 10μM
Z80150-2-O H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other Other 5530 0.35 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 7500 0.34 Functional ≤ 10μM
Z80420-1-O RBL-2H3 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other Other 5800 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) 1.97 -0.94 -14.61 4 6 0 111 286.239 1 ↓

Analogs

22059332
22059332
1661187
1661187

Draw Identity 99% 90% 80% 70%

Popular Name: Fludarabine Fludarabine

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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 0.58 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.53 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 400 0.45 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 260 0.46 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 9000 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) -0.37 -5.85 -13.27 5 9 0 140 285.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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: 4-isopropoxy-N-[4-(2-pyridyl)-3H-thiazol-2-ylidene]-benzamide 4-isopropoxy-N-[4-(2-pyridyl)-3H…

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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 5800 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3700 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 7.86 -12.16 1 5 0 64 339.42 5 ↓
Hi High (pH 8-9.5) 3.27 6.96 -44.57 0 5 -1 70 338.412 5 ↓
Lo Low (pH 4.5-6) 4.13 7.65 -40.24 2 5 1 69 340.428 4 ↓

Analogs

6969742
6969742

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N-[4-(2-pyridyl)thiazol-2-yl]-benzamide 4-nitro-N-[4-(2-pyridyl)thiazol-…

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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 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3500 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) 2.37 7.72 -12.92 1 7 0 101 326.337 4 ↓
Hi High (pH 8-9.5) 2.44 6.08 -38.65 0 7 -1 107 325.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K20125842-001-06-5 BRD-K20125842-001-06-5

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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 920 0.44 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.43 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2100 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) 2.48 6.59 -10.22 1 4 0 55 273.361 3 ↓

Analogs

6969756
6969756

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-(2-pyridyl)thiazol-2-yl]-benzamide 3-chloro-N-[4-(2-pyridyl)thiazol…

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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 1700 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.39 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 4600 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) 3.06 7.52 -9.41 1 4 0 55 315.785 3 ↓

Analogs

6347080
6347080
6422555
6422555

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011506 DNC011506

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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 1700 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8700 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3400 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) 2.41 7 -10.62 1 4 0 55 281.34 3 ↓
Lo Low (pH 4.5-6) 2.41 7.26 -36.84 2 4 1 56 282.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011507 DNC011507

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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 930 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 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) 2.72 6.28 -11.44 2 5 0 67 296.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide 4-chloro-N-(3-phenyl-1,2,4-thiad…

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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 0.49 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 520 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) 4.14 8.22 -9.04 1 4 0 55 315.785 3 ↓
Hi High (pH 8-9.5) 4.21 6.58 -40.51 0 4 -1 61 314.777 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011504 DNC011504

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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 31 0.53 Binding ≤ 10μM
AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 4400 0.37 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 410 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 -1.46 -10.12 1 4 0 54 281.34 3 ↓

Analogs

6969756
6969756

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Popular Name: 4-methoxy-N-[4-(2-pyridyl)-3H-thiazol-2-ylidene]-benzamide 4-methoxy-N-[4-(2-pyridyl)-3H-th…

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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 3200 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 1800 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) 2.47 6.31 -13.14 1 5 0 64 311.366 4 ↓
Hi High (pH 8-9.5) 2.53 5.42 -44.73 0 5 -1 70 310.358 4 ↓
Lo Low (pH 4.5-6) 3.39 6.1 -40.49 2 5 1 69 312.374 3 ↓

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: 5-Hydroxyflavone 5-Hydroxyflavone

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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 2170 0.44 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6200 0.41 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.51 Functional ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 1900 0.44 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 6.79 -12.04 1 3 0 50 238.242 1 ↓
Hi High (pH 8-9.5) 3.47 7.78 -58.4 0 3 -1 53 237.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SCH 58261 SCH 58261

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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 594 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 12 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) 2.59 10.81 -11.79 2 8 0 100 345.366 4 ↓

Analogs

1686197
1686197
3798064
3798064
3830565
3830565
3830566
3830566
3830567
3830567

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Popular Name: Cladribine Cladribine

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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 7320 0.38 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 3 0.63 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 70 0.53 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 30 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) 0.10 -2.41 -11.79 4 8 0 119 285.691 2 ↓

Analogs

11616249
11616249
1545060
1545060

Draw Identity 99% 90% 80% 70%

Popular Name: Cladribine Cladribine

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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 7320 0.38 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 3 0.63 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 70 0.53 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 30 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) 0.10 -2.18 -10.09 4 8 0 119 285.691 2 ↓

Parameters Provided:

annotation.name = AA1R_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 'AA1R\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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