UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N',N',1-trimethyl-N-(o-tolyl)pyrazolo[4,5-e]pyrimidine-4,6-diamine N',N',1-trimethyl-N-(o-tolyl)pyr…

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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) 3.56 10.64 -11.64 1 6 0 59 282.351 3 ↓

Analogs

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Popular Name: N'-ethyl-N-(4-fluorophenyl)-1-methyl-pyrazolo[4,5-e]pyrimidine-4,6-diamine N'-ethyl-N-(4-fluorophenyl)-1-me…

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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) 3.34 8.75 -11.83 2 6 0 68 286.314 4 ↓

Analogs

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Popular Name: N',N'-diethyl-N-(3-methoxyphenyl)-1-methyl-pyrazolo[4,5-e]pyrimidine-4,6-diamine N',N'-diethyl-N-(3-methoxyphenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5422 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 5422 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) 3.95 11.09 -12.97 1 7 0 68 326.404 6 ↓

Analogs

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Popular Name: N,N,2-trimethyl-5-[(1-methylpyrazolo[4,5-e]pyrimidin-4-yl)amino]benzenesulfonamide N,N,2-trimethyl-5-[(1-methylpyra…

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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) 1.89 5.88 -16.84 1 8 0 93 346.416 4 ↓

Analogs

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Popular Name: 2-ethoxy-N,N-diethyl-5-[(1-methylpyrazolo[4,5-e]pyrimidin-4-yl)amino]benzenesulfonamide 2-ethoxy-N,N-diethyl-5-[(1-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) 2.63 8.03 -19 1 9 0 102 404.496 8 ↓

Analogs

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Popular Name: N-[3-(2-ethoxyethoxymethyl)phenyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine N-[3-(2-ethoxyethoxymethyl)pheny…

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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) 2.30 8.33 -11.46 1 7 0 74 327.388 8 ↓

Analogs

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Popular Name: N-[4-(difluoromethoxy)-3-fluoro-phenyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine N-[4-(difluoromethoxy)-3-fluoro-…

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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) 2.91 7.04 -12.53 1 6 0 65 309.251 4 ↓

Analogs

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Popular Name: N-[3-(2-aminoethoxy)phenyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine N-[3-(2-aminoethoxy)phenyl]-1-me…

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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) 1.04 5.11 -49.53 4 7 1 93 285.331 5 ↓
Hi High (pH 8-9.5) 1.04 4.67 -12.1 3 7 0 91 284.323 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic 3-fluoro-4-[(1-methylpyrazolo[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) 2.20 8.19 -48.35 1 7 -1 96 286.246 3 ↓

Analogs

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Popular Name: 1-propyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 1-propyl-N-[4-(trifluoromethoxy)…

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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 270 0.38 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 270 0.38 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 270 0.38 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 270 0.38 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 270 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) 4.05 8.82 -8.41 1 6 0 65 337.305 6 ↓

Analogs

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Popular Name: 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-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 250 0.39 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 250 0.39 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 250 0.39 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 250 0.39 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 250 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 4.71 -10.53 2 7 0 85 339.277 6 ↓

Analogs

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Popular Name: 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetamide 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 350 0.36 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 350 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 350 0.36 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 350 0.36 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 350 0.36 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 350 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) 1.90 4.28 -17.13 3 8 0 108 352.276 6 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 1-tert-butyl-N-[4-(trifluorometh…

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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 160 0.38 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 160 0.38 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 160 0.38 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 160 0.38 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 160 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) 4.36 9.19 -8.29 1 6 0 65 351.332 5 ↓

Analogs

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Popular Name: 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 1-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 300 0.40 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 300 0.40 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 300 0.40 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 300 0.40 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 300 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) 3.55 8.06 -8.62 1 6 0 65 323.278 5 ↓

Analogs

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Popular Name: 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol 3-[(1-methylpyrazolo[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) 1.70 4.55 -10.9 2 6 0 76 241.254 2 ↓

Analogs

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Popular Name: 4-chloro-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol 4-chloro-2-[(1-methylpyrazolo[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) 2.59 5.34 -9.32 2 6 0 76 275.699 2 ↓

Analogs

33589301
33589301

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Popular Name: 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic 4-methyl-3-[(1-methylpyrazolo[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) 2.49 8.88 -58.23 1 7 -1 96 282.283 3 ↓

Analogs

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Popular Name: 2-[4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic 2-[4-[(1-methylpyrazolo[3,4-d]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) 1.63 8.75 -49.85 1 7 -1 96 282.283 4 ↓

Analogs

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Popular Name: 3-methyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol 3-methyl-4-[(1-methylpyrazolo[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) 2.10 5.47 -10.43 2 6 0 76 255.281 2 ↓

Analogs

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Popular Name: 3-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol 3-[(1,3-dimethylpyrazolo[3,4-d]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) 1.92 5.29 -10.48 2 6 0 76 255.281 2 ↓

Analogs

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Popular Name: 4-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol 4-[(1,3-dimethylpyrazolo[3,4-d]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) 1.94 5.28 -10.8 2 6 0 76 255.281 2 ↓

Analogs

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Popular Name: 2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methyl-phenol 2-[(1,3-dimethylpyrazolo[3,4-d]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) 2.58 6.19 -9.38 2 6 0 76 269.308 2 ↓

Analogs

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Popular Name: 4-chloro-2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenol 4-chloro-2-[(1,3-dimethylpyrazol…

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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) 2.81 6.09 -10.21 2 6 0 76 289.726 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic 3-[(1,3-dimethylpyrazolo[3,4-d]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) 2.31 8.71 -50.67 1 7 -1 96 282.283 3 ↓

Analogs

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Popular Name: 4-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic 4-[(1,3-dimethylpyrazolo[3,4-d]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) 2.33 8.69 -52.98 1 7 -1 96 282.283 3 ↓

Analogs

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Popular Name: 3-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methyl-benzoic 3-[(1,3-dimethylpyrazolo[3,4-d]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) 2.71 9.65 -58.16 1 7 -1 96 296.31 3 ↓

Analogs

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Popular Name: 2-[4-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic 2-[4-[(1,3-dimethylpyrazolo[3,4-…

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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) 1.85 9.68 -51.37 1 7 -1 96 296.31 4 ↓

Analogs

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Popular Name: 4-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methyl-phenol 4-[(1,3-dimethylpyrazolo[3,4-d]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) 2.32 6.23 -10.74 2 6 0 76 269.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(methylthio)-N-phenyl- 1H-Pyrazolo[3,4-d]pyrimidin-4-am…

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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) 2.86 7.27 -7.23 2 5 0 66 257.322 3 ↓

Analogs

41528457
41528457

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Popular Name: 3-methylsulfanyl-N-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 3-methylsulfanyl-N-(m-tolyl)-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) 3.28 7.98 -7.34 2 5 0 66 271.349 3 ↓

Analogs

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Popular Name: 3-methylsulfanyl-N-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 3-methylsulfanyl-N-(p-tolyl)-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) 3.30 7.99 -7.17 2 5 0 66 271.349 3 ↓

Analogs

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Popular Name: N-(4-ethylphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-ethylphenyl)-3-methylsulfan…

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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) 3.77 8.75 -7 2 5 0 66 285.376 4 ↓

Analogs

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Popular Name: N-(4-isopropylphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-isopropylphenyl)-3-methylsu…

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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) 4.37 9.23 -6.78 2 5 0 66 299.403 4 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(3-fluorophenyl)-3-methylsulfa…

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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) 3.00 7.34 -8.35 2 5 0 66 275.312 3 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-fluorophenyl)-3-methylsulfa…

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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) 3.02 7.35 -7.17 2 5 0 66 275.312 3 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(3-chlorophenyl)-3-methylsulfa…

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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) 3.51 7.79 -7.62 2 5 0 66 291.767 3 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-chlorophenyl)-3-methylsulfa…

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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 7.8 -6.7 2 5 0 66 291.767 3 ↓

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(3,4-dimethylphenyl)-3-methyls…

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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) 3.68 8.54 -7.31 2 5 0 66 285.376 3 ↓

Analogs

41528429
41528429

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Popular Name: N-(3,5-dimethylphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(3,5-dimethylphenyl)-3-methyls…

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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) 3.68 8.64 -7.23 2 5 0 66 285.376 3 ↓

Analogs

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Popular Name: N-(4-bromophenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-bromophenyl)-3-methylsulfan…

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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) 3.67 7.9 -6.62 2 5 0 66 336.218 3 ↓

Analogs

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Popular Name: 1-[3-[(3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone 1-[3-[(3-methylsulfanyl-1H-pyraz…

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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) 2.73 7.8 -13.71 2 6 0 84 299.359 4 ↓

Analogs

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Popular Name: 1-[4-[(3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone 1-[4-[(3-methylsulfanyl-1H-pyraz…

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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 7.73 -12.1 2 6 0 84 299.359 4 ↓

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) 3.00 7.95 -12.12 2 7 0 93 315.358 5 ↓

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) 3.03 7.97 -9.62 2 7 0 93 315.358 5 ↓

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) 3.40 8.9 -9.4 2 7 0 93 329.385 6 ↓

Analogs

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Popular Name: 4-[(3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile 4-[(3-methylsulfanyl-1H-pyrazolo…

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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) 2.61 7.66 -9.54 2 6 0 90 282.332 3 ↓

Analogs

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Popular Name: N-(3-methoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(3-methoxyphenyl)-3-methylsulf…

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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) 2.89 6.61 -9.15 2 6 0 76 287.348 4 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-methoxyphenyl)-3-methylsulf…

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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) 2.91 6.6 -8.04 2 6 0 76 287.348 4 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(4-ethoxyphenyl)-3-methylsulfa…

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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) 3.29 7.53 -7.87 2 6 0 76 301.375 5 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-(3-chloro-4-methoxy-phenyl)-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) 3.52 7.16 -8.12 2 6 0 76 321.793 4 ↓

Parameters Provided:

ring.id = 85679
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 = 85679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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