UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34633666
34633666

Draw Identity 99% 90% 80% 70%

Popular Name: 2-dodecylpyrazolo[3,4-d]pyrimidin-4-amine 2-dodecylpyrazolo[3,4-d]pyrimidi…

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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) 5.17 11.16 -16.42 2 5 0 70 303.454 11 ↓

Analogs

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Popular Name: 1-heptyl-3-isopropyl-1-[5-(5H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)pentyl]urea 1-heptyl-3-isopropyl-1-[5-(5H-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4350 0.26 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7130 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 4350 0.26 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 7130 0.25 Binding ≤ 10μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 7130 0.25 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 4350 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) 5.65 12.65 -19.47 2 7 0 87 420.627 14 ↓

Analogs

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Popular Name: 1-[5-[(4-amino-2H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]pentyl]-3-(2,4-difluorophenyl)-1-heptyl-ure 1-[5-[(4-amino-2H-pyrazolo[3,4-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4230 0.21 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4230 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 4230 0.21 Binding ≤ 10μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 4230 0.21 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) 6.73 13.11 -22.22 4 8 0 113 505.639 14 ↓

Analogs

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Popular Name: 3-(2,4-difluorophenyl)-1-heptyl-1-[5-(5H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)pentyl]urea 3-(2,4-difluorophenyl)-1-heptyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3310 0.23 Binding ≤ 10μM
SOAT2-1-E Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 710 0.25 Binding ≤ 1μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 710 0.25 Binding ≤ 1μM
SOAT1_MOUSE Q61263 Acyl Coenzyme A:cholesterol Acyltransferase 1, Mouse 3310 0.23 Binding ≤ 10μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 710 0.25 Binding ≤ 10μM
SOAT2_RAT Q7TQM4 Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat 710 0.25 Binding ≤ 10μM
SOAT2_MOUSE O88908 Acyl Coenzyme A:cholesterol Acyltransferase 2, Mouse 3310 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) 6.37 14.87 -17.98 2 7 0 87 490.624 14 ↓

Analogs

34633666
34633666
34633669
34633669
34633670
34633670
34633671
34633671
34633672
34633672

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Popular Name: 2-hexylpyrazolo[4,3-e]pyrimidin-4-amine 2-hexylpyrazolo[4,3-e]pyrimidin-…

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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) 2.14 6.47 -16.53 2 5 0 70 219.292 5 ↓
Lo Low (pH 4.5-6) 2.14 2.38 -38.14 3 5 1 71 220.3 5 ↓

Analogs

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Popular Name: 2-Benzyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine 2-Benzyl-2H-pyrazolo[3,4-d]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) 1.29 6.38 -17.95 2 5 0 70 225.255 2 ↓
Lo Low (pH 4.5-6) 1.29 2.29 -40.37 3 5 1 71 226.263 2 ↓

Analogs

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Popular Name: 2-phenethylpyrazolo[4,3-e]pyrimidin-4-amine 2-phenethylpyrazolo[4,3-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) 1.50 7.15 -16.52 2 5 0 70 239.282 3 ↓
Lo Low (pH 4.5-6) 1.50 3.06 -39.21 3 5 1 71 240.29 3 ↓

Analogs

34633667
34633667
34633668
34633668

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Popular Name: (2R)-1-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)octan-2-ol (2R)-1-(4-aminopyrazolo[4,3-e]py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1 0.66 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1 0.66 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) 2.00 4.76 -20.19 3 6 0 90 263.345 7 ↓
Lo Low (pH 4.5-6) 2.00 0.66 -41.15 4 6 1 91 264.353 7 ↓

Analogs

34633667
34633667
34633668
34633668

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)octan-2-ol (2S)-1-(4-aminopyrazolo[4,3-e]py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1 0.66 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 1 0.66 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) 2.00 4.97 -19.2 3 6 0 90 263.345 7 ↓
Lo Low (pH 4.5-6) 2.00 5.23 -34.09 4 6 1 91 264.353 7 ↓
Lo Low (pH 4.5-6) 2.00 0.87 -40.3 4 6 1 91 264.353 7 ↓

Analogs

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Popular Name: (2R,3S)-3-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)nonan-2-ol (2R,3S)-3-(4-aminopyrazolo[4,3-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 0.51 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 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) 2.37 5.5 -17.19 3 6 0 90 277.372 7 ↓
Lo Low (pH 4.5-6) 2.37 5.77 -34 4 6 1 91 278.38 7 ↓
Lo Low (pH 4.5-6) 2.37 1.41 -40.06 4 6 1 91 278.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)nonan-2-ol (2R,3R)-3-(4-aminopyrazolo[4,3-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 0.51 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 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) 2.37 5.39 -16.48 3 6 0 90 277.372 7 ↓
Lo Low (pH 4.5-6) 2.37 1.3 -39.12 4 6 1 91 278.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)nonan-2-ol (2S,3S)-3-(4-aminopyrazolo[4,3-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 0.51 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 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) 2.37 5.3 -14.57 3 6 0 90 277.372 7 ↓
Lo Low (pH 4.5-6) 2.37 5.57 -29.51 4 6 1 91 278.38 7 ↓
Lo Low (pH 4.5-6) 2.37 1.21 -34.53 4 6 1 91 278.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-(4-aminopyrazolo[4,3-e]pyrimidin-2-yl)nonan-2-ol (2S,3R)-3-(4-aminopyrazolo[4,3-e…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA-1-E Adenosine Deaminase (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 0.51 Binding ≤ 1μM
ADA_BOVIN P56658 Adenosine Deaminase, Bovin 53.4 0.51 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 53 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) 2.37 5.43 -17.11 3 6 0 90 277.372 7 ↓
Lo Low (pH 4.5-6) 2.37 5.7 -33.61 4 6 1 91 278.38 7 ↓
Lo Low (pH 4.5-6) 2.37 1.34 -39.48 4 6 1 91 278.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-pyridylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 2-(3-pyridylmethyl)-N-[4-(triflu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1700 0.29 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1700 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) 3.53 9.57 -19.05 1 7 0 78 386.337 6 ↓

Analogs

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Popular Name: 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]ethanol 2-[4-[4-(trifluoromethoxy)anilin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1320 0.34 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 1320 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1320 0.34 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1320 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) 2.54 5.01 -16.06 2 7 0 85 339.277 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 2-ethyl-N-[4-(trifluoromethoxy)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1200 0.36 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1200 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) 3.55 8.35 -16.33 1 6 0 65 323.278 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-(2-pyridylmethyl)-4-pyrrolidin-1-yl-pyrazolo[3,4-d]pyrimidine-6-carboxamide 2-methyl-N-(2-pyridylmethyl)-4-p…

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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) 0.24 6.09 -22.57 1 8 0 89 337.387 4 ↓
Lo Low (pH 4.5-6) 0.24 6.5 -43.36 2 8 1 90 338.395 4 ↓

Analogs

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Popular Name: 6-[(3-methoxy-4-methylsulfanyl-phenyl)methylsulfanyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one 6-[(3-methoxy-4-methylsulfanyl-p…

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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) 3.41 3.7 -42.52 1 6 -1 87 333.418 5 ↓
Mid Mid (pH 6-8) 2.95 5.83 -14.58 2 6 0 84 334.426 5 ↓
Mid Mid (pH 6-8) 2.95 5.63 -12.29 2 6 0 84 334.426 5 ↓

Analogs

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Popular Name: 6-[(4-isopropoxyphenyl)methylsulfanyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one 6-[(4-isopropoxyphenyl)methylsul…

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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 4.36 -47.45 1 6 -1 87 315.378 5 ↓
Mid Mid (pH 6-8) 3.33 6.32 -12.49 2 6 0 84 316.386 5 ↓

Analogs

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Popular Name: 4-Bromo-1H-pyrazolo[3,4-d]pyrimidine 4-Bromo-1H-pyrazolo[3,4-d]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 2.76 -5.2 1 4 0 54 199.011 0 ↓

Analogs

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Popular Name: 2-benzyl-6-phenyl-pyrazolo[3,4-d]pyrimidin-4-amine 2-benzyl-6-phenyl-pyrazolo[3,4-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 312 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 121 0.42 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 93 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 312 0.40 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 121.1 0.42 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 93 0.43 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 312 0.40 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 121.1 0.42 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 93 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) 3.40 9.72 -20.18 2 5 0 70 301.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-benzylpyrazolo[3,4-d]pyrimidin-4-yl)-4-methoxy-benzamide N-(2-benzylpyrazolo[3,4-d]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) 2.75 10.26 -25.6 1 7 0 82 359.389 5 ↓

Analogs

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Popular Name: (2S)-2-[[5-(5-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1- (2S)-2-[[5-(5-chloro-2-methyl-ph…

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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) 0.47 11.58 -31.66 3 7 1 92 446 5 ↓
Mid Mid (pH 6-8) 2.94 11.5 -14.53 2 7 0 91 444.992 5 ↓

Analogs

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Popular Name: (2R)-2-[[5-(5-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1- (2R)-2-[[5-(5-chloro-2-methyl-ph…

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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) 0.47 11.66 -33.64 3 7 1 92 446 5 ↓
Mid Mid (pH 6-8) 2.94 11.6 -16.18 2 7 0 91 444.992 5 ↓

Analogs

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Popular Name: N-butyl-2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[4-imino-3-methyl-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) -0.26 8.95 -31.97 4 7 1 101 385.517 7 ↓
Mid Mid (pH 6-8) 2.00 8.9 -12.79 3 7 0 99 384.509 7 ↓

Analogs

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Popular Name: 2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methylpropyl]a 2-[[4-imino-3-methyl-5-(o-tolyl)…

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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) -0.49 9.19 -31.67 4 7 1 101 385.517 6 ↓
Mid Mid (pH 6-8) 1.77 9.14 -12.81 3 7 0 99 384.509 6 ↓

Analogs

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Popular Name: 2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S)-1-methylpropyl]a 2-[[4-imino-3-methyl-5-(o-tolyl)…

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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) -0.49 9.18 -31.71 4 7 1 101 385.517 6 ↓
Mid Mid (pH 6-8) 1.77 9.14 -12.81 3 7 0 99 384.509 6 ↓

Analogs

33686123
33686123
33686124
33686124

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Popular Name: (2R)-N-butyl-2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]butanamide (2R)-N-butyl-2-[[4-imino-3-methy…

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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) 0.60 10.37 -31.56 4 7 1 101 413.571 8 ↓
Mid Mid (pH 6-8) 2.87 10.3 -15.37 3 7 0 99 412.563 8 ↓

Analogs

33686123
33686123
33686124
33686124

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Popular Name: (2R)-2-[[4-imino-3-methyl-5-(o-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-pyrrolidin-1-yl-b (2R)-2-[[4-imino-3-methyl-5-(o-t…

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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) -0.19 11.14 -31.9 3 7 1 92 411.555 5 ↓
Mid Mid (pH 6-8) 2.08 11.08 -16.57 2 7 0 91 410.547 5 ↓

Analogs

33672629
33672629

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Popular Name: N-butyl-2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl] N-butyl-2-[[5-(3-chloro-4-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) 0.39 9.32 -35.04 4 7 1 101 419.962 7 ↓
Mid Mid (pH 6-8) 2.66 9.26 -12.49 3 7 0 99 418.954 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-die 2-[[5-(3-chloro-4-methyl-phenyl)…

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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) -0.05 10.86 -34.7 3 7 1 92 419.962 6 ↓
Mid Mid (pH 6-8) 2.22 10.79 -12.47 2 7 0 91 418.954 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R) 2-[[5-(3-chloro-4-methyl-phenyl)…

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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) 0.16 9.55 -34.8 4 7 1 101 419.962 6 ↓
Mid Mid (pH 6-8) 2.43 9.49 -12.55 3 7 0 99 418.954 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S) 2-[[5-(3-chloro-4-methyl-phenyl)…

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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) 0.16 9.55 -34.81 4 7 1 101 419.962 6 ↓
Mid Mid (pH 6-8) 2.43 9.49 -12.54 3 7 0 99 418.954 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(3-chloro-4-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1- (2R)-2-[[5-(3-chloro-4-methyl-ph…

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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) -0.09 9.87 -35.6 3 8 1 101 461.999 5 ↓
Mid Mid (pH 6-8) 2.18 9.85 -15.97 2 8 0 100 460.991 5 ↓

Analogs

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Popular Name: 2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(p-tolyl)aceta 2-[[4-imino-5-(3-methoxyphenyl)-…

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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) 0.08 9.55 -35.85 4 8 1 110 435.533 6 ↓
Mid Mid (pH 6-8) 2.34 9.53 -15.37 3 8 0 109 434.525 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide N-butyl-2-[[4-imino-5-(3-methoxy…

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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) -0.63 7.52 -34.53 4 8 1 110 401.516 8 ↓
Mid Mid (pH 6-8) 1.64 7.45 -14.35 3 8 0 109 400.508 8 ↓

Analogs

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Popular Name: N,N-diethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]aceta N,N-diethyl-2-[[4-imino-5-(3-met…

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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) -1.07 9.05 -34.18 3 8 1 101 401.516 7 ↓
Mid Mid (pH 6-8) 1.20 8.99 -14.27 2 8 0 100 400.508 7 ↓

Analogs

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Popular Name: 2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methyl 2-[[4-imino-5-(3-methoxyphenyl)-…

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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) -0.86 7.75 -34.27 4 8 1 110 401.516 7 ↓
Mid Mid (pH 6-8) 1.41 7.69 -14.32 3 8 0 109 400.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S)-1-methyl 2-[[4-imino-5-(3-methoxyphenyl)-…

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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) -0.86 7.75 -34.26 4 8 1 110 401.516 7 ↓
Mid Mid (pH 6-8) 1.41 7.69 -14.35 3 8 0 109 400.508 7 ↓

Analogs

33705853
33705853

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Popular Name: N-butyl-2-[[5-(4-chloro-3-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl] N-butyl-2-[[5-(4-chloro-3-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) 0.39 9.32 -34.44 4 7 1 101 419.962 7 ↓
Mid Mid (pH 6-8) 2.66 9.25 -11.68 3 7 0 99 418.954 7 ↓

Analogs

33705853
33705853

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Popular Name: 2-[[5-(4-chloro-3-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-die 2-[[5-(4-chloro-3-methyl-phenyl)…

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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) -0.05 10.86 -34 3 7 1 92 419.962 6 ↓
Mid Mid (pH 6-8) 2.22 10.79 -11.61 2 7 0 91 418.954 6 ↓

Analogs

37866410
37866410

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Popular Name: N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl] N-(4-ethoxyphenyl)-2-[[5-(4-ethy…

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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) 0.94 11.24 -35.11 4 8 1 110 463.587 8 ↓
Mid Mid (pH 6-8) 3.00 11.25 -15.56 3 8 0 109 462.579 8 ↓

Analogs

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Popular Name: 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methyl-1-pipe 2-[[5-(4-ethylphenyl)-4-imino-3-…

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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) 0.21 11.92 -32.23 3 7 1 92 425.582 5 ↓
Mid Mid (pH 6-8) 2.26 11.94 -13.38 2 7 0 91 424.574 5 ↓

Analogs

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Popular Name: 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R)-1-methylpr 2-[[5-(4-ethylphenyl)-4-imino-3-…

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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) 0.02 9.89 -32.31 4 7 1 101 399.544 7 ↓
Mid Mid (pH 6-8) 2.08 9.9 -13.84 3 7 0 99 398.536 7 ↓

Analogs

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Popular Name: 2-[[5-(3-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1R) 2-[[5-(3-chloro-2-methyl-phenyl)…

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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) 0.14 9.62 -33.43 4 7 1 101 419.962 6 ↓
Mid Mid (pH 6-8) 2.40 9.57 -12.27 3 7 0 99 418.954 6 ↓

Analogs

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Popular Name: 2-[[5-(3-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-[(1S) 2-[[5-(3-chloro-2-methyl-phenyl)…

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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) 0.14 9.62 -33.39 4 7 1 101 419.962 6 ↓
Mid Mid (pH 6-8) 2.40 9.57 -12.31 3 7 0 99 418.954 6 ↓

Analogs

37867800
37867800

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Popular Name: (2S)-2-[[5-(3-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1- (2S)-2-[[5-(3-chloro-2-methyl-ph…

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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) -0.11 9.84 -34.29 3 8 1 101 461.999 5 ↓
Mid Mid (pH 6-8) 2.15 9.76 -16.2 2 8 0 100 460.991 5 ↓

Analogs

37867800
37867800

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Popular Name: (2R)-2-[[5-(3-chloro-2-methyl-phenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1- (2R)-2-[[5-(3-chloro-2-methyl-ph…

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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) -0.11 9.94 -32.99 3 8 1 101 461.999 5 ↓
Mid Mid (pH 6-8) 2.15 9.88 -14.96 2 8 0 100 460.991 5 ↓

Analogs

33679576
33679576

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Popular Name: 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-[(2S)-2-ethyl-1 2-[[5-(4-ethoxyphenyl)-4-imino-3…

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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) 0.35 11.34 -32.31 3 8 1 101 455.608 7 ↓
Mid Mid (pH 6-8) 2.40 11.32 -12.08 2 8 0 100 454.6 7 ↓
Mid Mid (pH 6-8) 2.40 11.34 -13.09 2 8 0 100 454.6 7 ↓

Analogs

34872893
34872893

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Popular Name: 2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(p-tolylmet 2-[[5-(2,5-dimethylphenyl)-4-imi…

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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) 0.57 11.79 -31.8 4 7 1 101 447.588 6 ↓
Mid Mid (pH 6-8) 3.05 11.73 -12.74 3 7 0 99 446.58 6 ↓

Parameters Provided:

ring.id = 3780
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3780 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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