UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-7-[(2R)-2-(6-methoxy-2-naphthyl)morpholin-4-yl]oxazolo[5,4-d]pyrimidine 2-ethyl-7-[(2R)-2-(6-methoxy-2-n…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 7.18 -11.62 0 7 0 74 390.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-7-[(2S)-2-(6-methoxy-2-naphthyl)morpholin-4-yl]oxazolo[5,4-d]pyrimidine 2-ethyl-7-[(2S)-2-(6-methoxy-2-n…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 7.17 -11.55 0 7 0 74 390.443 4 ↓

Analogs

28022199
28022199

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-(2-thienyl)phenyl]oxazo 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 90 0.28 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 90 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) 5.63 12.88 -46 1 6 1 59 480.617 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.23 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.23 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) 5.08 12.28 -55.78 2 8 1 89 535.603 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aR,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.23 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.23 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) 5.08 12.21 -55.72 2 8 1 89 535.603 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 60 0.28 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 60 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) 4.07 10.69 -54.82 2 8 1 89 481.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aR,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 60 0.28 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 60 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) 4.07 10.62 -54.83 2 8 1 89 481.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[4-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 70 0.26 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 70 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.94 12.21 -49.06 2 8 1 89 517.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[4-[7-[(3aR,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 70 0.26 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 70 0.26 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.94 12.14 -49.65 2 8 1 89 517.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[4-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 130 0.24 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 130 0.24 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) 5.10 12.27 -49.5 2 8 1 89 535.603 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[4-[7-[(3aR,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 130 0.24 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 130 0.24 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) 5.10 12.2 -49.98 2 8 1 89 535.603 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-bromophenyl)oxazolo[5,4 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 260 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 260 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) 4.83 10.83 -47.24 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-bromophenyl)oxazolo[5,4 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 260 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 260 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) 4.83 10.75 -47.5 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[4-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 30 0.29 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 30 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) 4.10 10.67 -48.35 2 8 1 89 481.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[4-[7-[(3aR,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 30 0.29 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 30 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) 4.10 10.61 -48.83 2 8 1 89 481.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-phenyl-oxazolo[5,4-d]pyrim 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.31 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 200 0.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 10.21 -45.79 1 6 1 59 398.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aS,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 90 0.25 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 90 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) 4.91 12.21 -56.09 2 8 1 89 517.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin N-[3-[7-[(3aR,6aR)-1-benzyl-2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 90 0.25 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 90 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) 4.91 12.13 -56.16 2 8 1 89 517.613 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(4-bromophenyl)oxazolo[5,4 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 240 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 240 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) 4.86 10.84 -45.41 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(4-bromophenyl)oxazolo[5,4 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 240 0.30 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 240 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) 4.86 10.76 -45.77 1 6 1 59 477.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(6-chloro-3-pyridyl)oxazol 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 70 0.32 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 70 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) 4.00 8.84 -45.55 1 7 1 72 433.923 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(6-chloro-3-pyridyl)oxazol 7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 70 0.32 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 70 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) 4.00 8.77 -45.94 1 7 1 72 433.923 4 ↓

Analogs

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Popular Name: 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-pyridyl)oxazolo[5,4-d]p 7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 130 0.32 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 130 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) 2.98 8.43 -45.66 1 7 1 72 399.478 4 ↓
Lo Low (pH 4.5-6) 2.98 8.88 -90.82 2 7 2 74 400.486 4 ↓

Analogs

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Popular Name: 4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin-2- 4-[7-[(3aS,6aR)-1-benzyl-2,3,3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 50 0.33 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 50 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) 3.12 8.08 -46.16 3 7 1 86 413.505 4 ↓

Analogs

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Popular Name: 4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]oxazolo[5,4-d]pyrimidin-2- 4-[7-[(3aR,6aR)-1-benzyl-2,3,3a,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADK_HUMAN P55263 Adenosine Kinase, Human 50 0.33 Binding ≤ 1μM
ADK_HUMAN P55263 Adenosine Kinase, Human 50 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) 3.12 8.01 -46.39 3 7 1 86 413.505 4 ↓

Analogs

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Popular Name: 2,5-dimethyloxazolo[4,5-e]pyrimidine-7-thiol 2,5-dimethyloxazolo[4,5-e]pyrimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 -0.59 -48 0 4 -1 52 180.212 0 ↓

Analogs

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Popular Name: 7-chloro-2,5-dimethyl-oxazolo[5,4-d]pyrimidine 7-chloro-2,5-dimethyl-oxazolo[5,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 -0.66 -7.65 0 4 0 52 183.598 0 ↓

Analogs

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Popular Name: 2,5-dimethyloxazolo[4,5-e]pyrimidin-7-amine 2,5-dimethyloxazolo[4,5-e]pyrimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 -2.3 -9.12 2 5 0 78 164.168 0 ↓
Lo Low (pH 4.5-6) 0.04 -1.47 -26.99 3 5 1 79 165.176 0 ↓
Lo Low (pH 4.5-6) 0.04 -6.16 -27.64 3 5 1 79 165.176 0 ↓

Analogs

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Popular Name: N,N-dibutyl-2,5-dimethyl-oxazolo[4,5-e]pyrimidin-7-amine N,N-dibutyl-2,5-dimethyl-oxazolo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 4.65 -8.3 0 5 0 55 276.384 7 ↓

Analogs

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Popular Name: N-benzyl-2,5-dimethyl-oxazolo[4,5-e]pyrimidin-7-amine N-benzyl-2,5-dimethyl-oxazolo[4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 2.67 -8.96 1 5 0 64 254.293 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 2.33 -14.73 0 7 0 81 290.323 4 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 2.57 -14.56 0 7 0 81 290.323 4 ↓

Analogs

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Popular Name: 2-[(2,5-dimethyloxazolo[4,5-e]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol 2-[(2,5-dimethyloxazolo[4,5-e]py…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.61 -6.01 -14.68 2 7 0 96 252.274 5 ↓

Analogs

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Popular Name: (2,5-dimethyloxazolo[4,5-e]pyrimidin-7-yl)sulfanylformamidine (2,5-dimethyloxazolo[4,5-e]pyrim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.23 -1.91 -31.39 4 6 1 103 224.269 2 ↓
Hi High (pH 8-9.5) 0.23 -1.89 -11.43 3 6 0 102 223.261 2 ↓

Analogs

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Popular Name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2,5-trimethyl-oxazolo[5,4-d]pyrimidin-7-amine N-[3-(3,5-dimethyl-1H-pyrazol-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 4.34 -14.15 1 7 0 84 314.393 5 ↓

Analogs

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Popular Name: (2S)-1-[(2,5-dimethyloxazolo[5,4-d]pyrimidin-7-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol (2S)-1-[(2,5-dimethyloxazolo[5,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 -0.7 -15.11 2 8 0 103 344.371 7 ↓

Analogs

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Popular Name: (2R)-1-[(2,5-dimethyloxazolo[5,4-d]pyrimidin-7-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol (2R)-1-[(2,5-dimethyloxazolo[5,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 -0.76 -15.13 2 8 0 103 344.371 7 ↓

Analogs

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Popular Name: N-(2-butyl-6-methyl-pyrimidin-4-yl)-N'-(2-methyloxazolo[5,4-d]pyrimidin-7-yl)ethane-1,2-diamine N-(2-butyl-6-methyl-pyrimidin-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 3.83 -37.09 3 8 1 103 342.427 8 ↓
Mid Mid (pH 6-8) 2.17 3.32 -12.99 2 8 0 102 341.419 8 ↓

Analogs

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Popular Name: N-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-oxazolo[5,4-d]pyrimidin-7-amine N-[3-(3,4-dimethoxyphenyl)propyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.29 3.46 -13.96 1 7 0 82 328.372 7 ↓

Analogs

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Popular Name: 2,5-dimethyl-7-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]oxazolo[5,4-d]pyrimidine 2,5-dimethyl-7-[(2R)-2-(pyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 3.17 -13.78 0 7 0 73 298.35 3 ↓

Analogs

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Popular Name: 2,5-dimethyl-7-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]oxazolo[5,4-d]pyrimidine 2,5-dimethyl-7-[(2S)-2-(pyrazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 4.01 -12.72 0 7 0 73 298.35 3 ↓

Analogs

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Popular Name: N-[2-(2-allylphenoxy)ethyl]-N,2-dimethyl-oxazolo[5,4-d]pyrimidin-7-amine N-[2-(2-allylphenoxy)ethyl]-N,2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 7.04 -10.3 0 6 0 64 324.384 7 ↓

Analogs

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Popular Name: 2,5-dimethyl-N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]oxazolo[5,4-d]pyrimidin-7-amine 2,5-dimethyl-N-[(1S)-1-(2-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 1.82 -11.4 1 7 0 82 286.339 4 ↓

Analogs

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Popular Name: 2,5-dimethyl-N-[(1R)-1-(2-methylpyrazol-3-yl)propyl]oxazolo[5,4-d]pyrimidin-7-amine 2,5-dimethyl-N-[(1R)-1-(2-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 1.91 -11.8 1 7 0 82 286.339 4 ↓

Analogs

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Popular Name: N,2,5-trimethyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]oxazolo[5,4-d]pyrimidin-7-amine N,2,5-trimethyl-N-[(5-phenyl-1H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 5.21 -13.99 1 7 0 84 334.383 4 ↓

Analogs

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Popular Name: 2-methyl-7-[4-(2-propoxyethyl)piperazin-1-yl]oxazolo[5,4-d]pyrimidine 2-methyl-7-[4-(2-propoxyethyl)pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 4.89 -41.55 1 7 1 69 306.39 6 ↓
Mid Mid (pH 6-8) 1.32 2.58 -9.41 0 7 0 68 305.382 6 ↓

Analogs

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Popular Name: N-butyl-2-[methyl-(2-methyloxazolo[5,4-d]pyrimidin-7-yl)amino]acetamide N-butyl-2-[methyl-(2-methyloxazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 2.52 -15.8 1 7 0 84 277.328 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 2.73 -12.83 1 7 0 90 310.379 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 2.73 -12.89 1 7 0 90 310.379 7 ↓

Analogs

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Popular Name: N,2,5-trimethyl-N-[(3-methylisoxazol-5-yl)methyl]oxazolo[5,4-d]pyrimidin-7-amine N,2,5-trimethyl-N-[(3-methylisox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.05 -12.59 0 7 0 81 273.296 3 ↓

Parameters Provided:

ring.id = 29031
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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